ChemSpider 2D Image | 2-Butoxyethanol | C6H14O2

2-Butoxyethanol

  • Molecular FormulaC6H14O2
  • Average mass118.174 Da
  • Monoisotopic mass118.099380 Da
  • ChemSpider ID13836399

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

111-76-2 [RN]
203-905-0 [EINECS]
2-Butossi-etanolo [Italian]
2-butoxy ethanol
2-Butoxy-aethanol [German]
2-Butoxyethanol [ACD/IUPAC Name] [Wiki]
2-Butoxyethanol [German] [ACD/IUPAC Name]
2-Butoxy-ethanol
2-Butoxyéthanol [French] [ACD/IUPAC Name]
2-hydroxyethyl n-butyl ether
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63921 [DBID]
124214_ALDRICH [DBID]
20398_FLUKA [DBID]
256366_ALDRICH [DBID]
53071_FLUKA [DBID]
537551_ALDRICH [DBID]
AI3-09903 [DBID]
AI3-0993 [DBID]
BRN 1732511 [DBID]
C017096 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a mild, ether-like odor. NIOSH KJ8575000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1480 mg kg-1, IPR-RAT LD50 550 mg-1, SKN-RAT LD50 490 mg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22-36/38 Alfa Aesar A17976
      36/37-46 Alfa Aesar A17976
      6.1 Alfa Aesar A17976
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A17976
      H302-H312-H332-H315-H319 Alfa Aesar A17976
      Harmful and irritating. Possible irreversible damage risk Alfa Aesar A17976
      P280h-P301+P310-P315 Alfa Aesar A17976
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A17976
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KJ8575000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH KJ8575000
    • Symptoms:

      Irritation eyes, skin, nose, throat; hemolysis, hematuria (blood in the urine); central nervous system depression, headache; vomiting NIOSH KJ8575000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, hematopoietic system, blood, kidneys, liver, lymphoid system NIOSH KJ8575000
    • Incompatibility:

      Strong oxidizers, strong caustics NIOSH KJ8575000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Quick drench NIOSH KJ8575000
    • Exposure Limits:

      NIOSH REL : TWA 5 ppm (24 mg/m 3 ) [skin] OSHA PEL ?: TWA 50 ppm (240 mg/m 3 ) [skin] NIOSH KJ8575000
    • Chemical Class:

      A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171<degree/>C) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. ChEBI CHEBI:63921
  • Gas Chromatography
    • Retention Index (Kovats):

      936 (estimated with error: 89) NIST Spectra mainlib_118812, replib_2048, replib_227836
      893 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 111762; Active phase: CBP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) NIST Spectra nist ri
      888 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.75 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 111762; Active phase: SPB-1; Carrier gas: N2; Data type: Kovats RI; Authors: Castello, G.; Vezzani, S.; Gerbino, T., Gas chromatographic separation and automatic identification of complex mixtures of organic solvents in indrustrial wates, J. Chromatogr., 585, 1991, 273-280.) NIST Spectra nist ri
      887 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 111762; Active phase: Apiezon L; Data type: Kovats RI; Authors: Singliar, M.; Dykyj, J., Gas chromatography of glycol ethers, Collect. Czech. Chem. Commun., 34, 1969, 767-775.) NIST Spectra nist ri
      1403 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 111762; Active phase: CBP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) NIST Spectra nist ri
      1391 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (8 min) ^ 4 K/min -> 110 0C ^ 16 K/min -> 200 0C; CAS no: 111762; Active phase: Carbowax 20M; Carrier gas: H2; Data type: Kovats RI; Authors: Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.A.P.; Janzantti, N.S.; Alves, G.L., Compostos volateis do sabor de pseudofrutos de cajueiro anao precoce (Anacardium occidentale L.) CCP-76, Boletim de Pesquisa e Desenvolvimento 4, Empresa Brasileira de Pesquisa Agropecuaria, Fortaleza, Brazil, 2001, 29.) NIST Spectra nist ri
      1416 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.75 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 111762; Active phase: Supelcowax-10; Carrier gas: N2; Data type: Kovats RI; Authors: Castello, G.; Vezzani, S.; Gerbino, T., Gas chromatographic separation and automatic identification of complex mixtures of organic solvents in indrustrial wates, J. Chromatogr., 585, 1991, 273-280.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 111762; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      890.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 111762; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      889.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 111762; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      885 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 111762; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003.) NIST Spectra nist ri
      890 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 111762; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      889 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 111762; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      894.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 340 C; CAS no: 111762; Active phase: DB-1HT; Carrier gas: He; Data type: Normal alkane RI; Authors: Komarek, K.; Pitthard, V.; Kostrubanicova, E.; Skvarenina, S.; Hoffmann, J., Capillary gas chromatography-mass spectrometry of lower oxyethylenated aliphatic alcohols, J. Chromatogr. A, 773, 1997, 219-226.) NIST Spectra nist ri
      888 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min; CAS no: 111762; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 111762; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
      901 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 111762; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      907 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=> 5C/min => 200C =>20C/min =>250C (5min); CAS no: 111762; Active phase: DB-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Ruiz, J., Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME), Talanta, 64, 2004, 458-466., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 111762; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri
      903 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 280 C; End time: 4 min; Start time: 2 min; CAS no: 111762; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dhanda, J.S.; Pegg, R.B.; Shand, P.J., Saskatchewan specialty livestock value-added program - Saskatchewan agri-food innovation fund (AFIF) Project #98000016, 2003.) NIST Spectra nist ri
      905 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 230 C; CAS no: 111762; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L., Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding, Sciences des Aliments, 23, 2003, 497-511., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 2 min; Start time: 5 min; CAS no: 111762; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Kondjoyan, N.; Viallon, C.; Berdague, J.L.; Daridan, D.; Simon, M.-N.; Legault, C., Analyse comparative de la fraction volatile de jambons secs de porcs Gascon et Large-White x Landrace Francais, J. Rech. C.N.R.S., 29, 1997, 405-410.) NIST Spectra nist ri
      904 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 111762; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Hamilton, B.L.; Matthews, M.A.; Rule, D.C.; Field, R.A., Isolation and identification of volatiles and condensable material in raw beef with supercritical carbon dioxide extraction, J. Agric. Food Chem., 41(11), 1993, 1974-1981., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 2 min; Start time: 5 min; CAS no: 111762; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Kondjoyan, N.; Viallon, C.; Berdague, J.L.; Daridan, D.; Simon, M.-N.; Legault, C., Analyse comparative de la fraction volatile de jambons secs de porcs Gascon et Large-White x Landrace Francais, J. Rech. C.N.R.S., 29, 1997, 405-410.) NIST Spectra nist ri
      909.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 111762; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and quantitative determination of solvent formulations in automotive paints, J. Coat. Technol., 60(762), 1988, 45-50.) NIST Spectra nist ri
      908 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 111762; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) NIST Spectra nist ri
      1407 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 111762; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri
      1441 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 111762; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Chida, M.; Sone, Y.; Tamura, H., Aroma characteristics of stored tobacco cut leaves analyzed by a high vacuum distillation and canister system, J. Agric. Food Chem., 52, 2004, 7918-7924.) NIST Spectra nist ri
      1391 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(8min) => 4C/min =>110C =>16C/min =>200C; CAS no: 111762; Active phase: PEG-20M; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.P.; Janzantti, N.S.; Alves, G.L., Evaluation of volatile flavour compounds from cashew apple (Anacardium occidentale L) juice by the Osme gas chromatography/olfactometry technique, J. Sci. Food Agric., 83, 2003, 1455-1462.) NIST Spectra nist ri
      1436.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1432 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1455 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003.) NIST Spectra nist ri
      1395 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 111762; Active phase: HP Innowax FSP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tasdemir, D.; Demirci, B.; Demirci, F.; Donmez, A.A.; Baser, K.H.C.; Ruedi, P., Analysis of the Volatile Components of Five Turkish Rhododendron Species by Headspace Solid-Phase Microextraction and GC-MS (HS-SPME-GC-MS), Z. Naturforsch., 58c, 2003, 797-803.) NIST Spectra nist ri
      1371 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 111762; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; Start time: 3 min; CAS no: 111762; Active phase: FFAP; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lecanu, L.; Ducruet, V.; Jouquand, C.; Gratadoux, J.J.; Feigenbaum, A., Optimization of headspace solid-phase microextraction (SPME) for the odor analysis of surface-ripened cheese, J. Agric. Food Chem., 50, 2002, 3810-3817.) NIST Spectra nist ri
      1379 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Osorio, C.; Duque, C.; Suarez, M.; Salamanca, L.E.; Uruena, F., Free, glycosidically bound, and phosphate bound flavor constituents of badea (Passiflora quadrangularis) fruit pulp, J. Sep. Sci., 25, 2002, 147-154.) NIST Spectra nist ri
      1385 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Osorio, C.; Duque, C.; Suarez, M.; Salamanca, L.E.; Uruena, F., Free, glycosidically bound, and phosphate bound flavor constituents of badea (Passiflora quadrangularis) fruit pulp, J. Sep. Sci., 25, 2002, 147-154.) NIST Spectra nist ri
      1418 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 190 C; Start time: 5 min; CAS no: 111762; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Escudero, A.; Cacho, J.; Ferreira, V., Isolation and identification of odorants generated in wine during its oxidation: a gas chromatography-olfactometric study, Eur. Food Res. Technol., 211, 2000, 105-110.) NIST Spectra nist ri
      1419 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 200 C; Start time: 10 min; CAS no: 111762; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Girard, B.; Durance, T., Headspace volatiles of sockeye and pink salmon as affected by retort process, Food Chem. Toxicol., 65(1), 2000, 34-39.) NIST Spectra nist ri
      1402 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T., Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger, J. Agric. Food Chem., 47, 1999, 3702-3705.) NIST Spectra nist ri
      1408 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 25C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Caldentey, P.; Daria Fumi, M.; Mazzoleni, V.; Careri, M., Volatile compounds produced by microorganisms isolated from cork, Flavour Fragr. J., 13, 1998, 185-188.) NIST Spectra nist ri
      1404 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Sekiwa, Y.; Kubota, K.; Kobayashi, A., Characteristic flavor components in the brew of cooked clam (Meretrix lusoria) and the effect of storage on flavor formation, J. Agric. Food Chem., 45, 1997, 826-830.) NIST Spectra nist ri
    • Retention Index (Linear):

      891 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 111762; Active phase: DB-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 40 min; CAS no: 111762; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Wu, P.; Kuo, M.-C.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound aroma compounds in pineapple (Ananas comosus L. Merr.), J. Agric. Food Chem., 39(1), 1991, 170-172.) NIST Spectra nist ri
      898.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 111762; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 111762; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      884.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 111762; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      887 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 20C(0.5min)=>fast=>60C=>4C/min=>250C; CAS no: 111762; Active phase: HP-PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Maignial, L.; Pibarot, P.; Bonetti, G.; Chaintreau, A.; Marion, J.P., Simultaneous distillation-extraction under static vacuum: isolation of volatile compounds at room temperature, J. Chromatogr., 606, 1992, 87-94., Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 20C(0.5min) =>60C=>4C/min=>250C; CAS no: 111762; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 40, 1992, 642-646.) NIST Spectra nist ri
      898 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 111762; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      911.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 111762; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      907 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 111762; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri
      904.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 111762; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri
      904 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 310 C; CAS no: 111762; Active phase: Ultra-2; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Poskrobko, J.; Linkiewicz, M.; Jaworski, M., Analysis of high-boiling ethoxylates of methyl, ethyl and butyl alcohols, with the use of gas chromatography, Chem. Anal. (Warsaw), 39(2), 1994, 153-159., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 111762; Active phase: CP Sil 8 CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 47, 1999, 5151-5160.) NIST Spectra nist ri
      909 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 111762; Active phase: DB-5; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and Quantitative Determination of Solvent Formulations in Automotive Paints, J. Chromatogr. Sci., 25, 1987, 418-423.) NIST Spectra nist ri
      1405 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 111762; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vejaphan, W.; Hsieh, T.C.Y.; Williams, S.S., Volatile flavor components from boiled crayfish (Procambarus clarkii) tail meat, J. Food Sci., 53(6), 1988, 1666-1670.) NIST Spectra nist ri
      1389 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) NIST Spectra nist ri
      1361 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 195 C; End time: 60 min; Start time: 5 min; CAS no: 111762; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Fung, P.K.; Kim, J.-S., Aroma impact components in commercial plain sufu, J. Agric. Food Chem., 53, 2005, 1684-1691.) NIST Spectra nist ri
      1393 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 111762; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cros S.; Lignot B.; Bourseau P.; Jaouen P., Reverse osmosis for the production of aromatic concentrates from mussel cooking juices: a technical assessment, Desalination, 180, 2005, 263-269.) NIST Spectra nist ri
      1392 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 111762; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cros, S.; Lignot, B.; Bourseau, P.; Jaouen, P.; Prost, C., Desalination of mussel cooking juices by electrodialysis: effect on the aroma profile, J. Food Eng., 69, 2005, 425-436.) NIST Spectra nist ri
      1426 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 45 C; End T: 250 C; End time: 12 min; Start time: 1 min; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O., Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses, Int. Dairy J., 15, 2005, 741-758.) NIST Spectra nist ri
      1391 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 111762; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri
      1429.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 111762; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      1406 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min => 70C =>4C/min => 150C => 10C/min => 250C; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.-L.; Prost, C.; Haure, J.; Demaimay, M., Comparison of two microalgal diets. 2. Influence on odorant composition and organoleptic qualities of raw oysters (Crassostrea gigas), J. Agric. Food Chem., 51, 2003, 2011-2018., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min =>70C =>4C/min=>150C =>10C/min =>250C; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.L.; Prost, C.; Demaimay, M., Identification and origin of the character-impact compounds of raw oyster Crassostrea gigas, J. Sci. Food Agric., 82, 2002, 1652-1660.) NIST Spectra nist ri
      1447 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.7 K/min; Start T: 67 C; End T: 235 C; End time: 30 min; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Claudela, P.; Dirningera, N.; Etievant, P., Effects of water on gas chromatographic column efficiency measurements applied to on-column injections of volatile aroma compounds, J. Sep. Sci., 25, 2002, 365-370.) NIST Spectra nist ri
      1435 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(8min) => 4C/min =>60C =>6C/min => 160C => 20C/min =>200C(1min); CAS no: 111762; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Radovic, B.S.; Careri, M.; Mangia, A.; Musci, M.; Gerboles, M.; Anklam, E., Analytical, nutritional, and clinical methods section. Contribution of dynamic headspace GC-MS analysis of aroma compounds to authenticity testing of honey, Food Chem., 72, 2001, 511-520.) NIST Spectra nist ri
      1430 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(4min) => 30C/min => 60C (5min) => 3C/min => 220C (40min); CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Ziegleder, G., Odorous compounds in paperboard as influenced by recycled material and storage, Packag. Technol. Sci., 14, 2001, 131-136.) NIST Spectra nist ri
      1404 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; CAS no: 111762; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile flavor components in red fermented soybean (Glycine max) curds, J. Agric. Food Chem., 48, 2000, 1803-1809., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 111762; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in fermented soybean (Glycine max) curds, J. Agric. Food Chem., 47, 1999, 2690-2696.) NIST Spectra nist ri
      1413 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: le Guen, S.; Prost, C.; Demaimay, M., Critical comparison of three olfactometric methods for the identification of the most potent odorants in cooked mussels (Mytilus edulis), J. Agric. Food Chem., 48, 2000, 1307-1314.) NIST Spectra nist ri
      1395 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 111762; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 47, 1999, 5151-5160., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 111762; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Release of volatile odor compounds from full-fat and reduced-fat frankfurters, J. Agric. Food Chem., 47, 1999, 5161-5168.) NIST Spectra nist ri
      1379 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 111762; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Olle, D.; Baumes, R.L.; Bayonove, C.L.; Lozano, Y.F.; Sznaper, C.; Brillouet, J.-M., Comparison of free and glycosidically linked volatile components from polyembryonic and monoembryonic mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 46(3), 1998, 1094-1100.) NIST Spectra nist ri
      1411 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 111762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 111762; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) NIST Spectra nist ri
      1399 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 20C(0.5min)=>fast=>60C=>4C/min=>220C; CAS no: 111762; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Maignial, L.; Pibarot, P.; Bonetti, G.; Chaintreau, A.; Marion, J.P., Simultaneous distillation-extraction under static vacuum: isolation of volatile compounds at room temperature, J. Chromatogr., 606, 1992, 87-94.) NIST Spectra nist ri
      1402 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 20C(0.5min) =>60C=>4C/min=>250C; CAS no: 111762; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 40, 1992, 642-646.) NIST Spectra nist ri
      1410 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 111762; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vejaphan, W.; Hsieh, T.C.Y.; Williams, S.S., Volatile flavor components from boiled crayfish (Procambarus clarkii) tail meat, J. Food Sci., 53(6), 1988, 1666-1670.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 167.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.1±6.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 62.84
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 62.84
Polar Surface Area: 29 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 131.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.57
    Log Kow (Exper. database match) =  0.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.475  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -74.8 deg C
    BP  (exp database):  168.4 deg C
    VP  (exp database):  8.80E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.447e+004
       log Kow used: 0.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5532e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-008  atm-m3/mole
   Group Method:   2.08E-008  atm-m3/mole
   Exper Database: 1.60E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (exp database)
  Log Kaw used:  -4.184  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6111
   Biowin2 (Non-Linear Model)     :   0.7032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3877  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0660  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7707
   Biowin6 (MITI Non-Linear Model):   0.8982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4442
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  117 Pa (0.88 mm Hg)
  Log Koa (Koawin est  ): 5.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-008 
       Octanol/air (Koa) model:  2.54E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.24E-007 
       Mackay model           :  2.05E-006 
       Octanol/air (Koa) model:  2.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5134 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (expkow database)

 Volatilization from Water:
    Henry LC:  1.6E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      398.9  hours   (16.62 days)
    Half-Life from Model Lake :       4443  hours   (185.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.35            13.8         1000       
   Water     40.9            208          1000       
   Soil      56.6            416          1000       
   Sediment  0.0751          1.87e+003    0          
     Persistence Time: 242 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form