ChemSpider 2D Image | 2-Undecanol | C11H24O

2-Undecanol

  • Molecular FormulaC11H24O
  • Average mass172.308 Da
  • Monoisotopic mass172.182709 Da
  • ChemSpider ID14700

More details:






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

2-Undecanol [ACD/Index Name] [ACD/IUPAC Name]
(�)-2-Undecanol
1653-30-1 [RN]
216-722-6 [EINECS]
2-Hendecanol
2-Hydroxyundecane
2-Undecanol [German] [ACD/Index Name] [ACD/IUPAC Name]
2-Undécanol [French] [ACD/IUPAC Name]
2-UNDECANOL, (-)-
2-UNDECANOL, (+)-
More...

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

49PCZ1S7LY [DBID]
UNII:49PCZ1S7LY [DBID]
8OES5WG2XI [DBID]
94070_FLUKA [DBID]
AI3-35680 [DBID]
FEMA No. 3246 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1277 (estimated with error: 41) NIST Spectra mainlib_230933, replib_114102, replib_6774
      1697 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.55 m; Column type: Packed; Start T: 130 C; CAS no: 1653301; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Singliar, M., Chromatographic Behaviour and the Structure of Secondary Aliphatic Alcohols, J. Chromatogr., 65, 1972, 311-321.) NIST Spectra nist ri
      1706 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.55 m; Column type: Packed; Start T: 165 C; CAS no: 1653301; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Singliar, M., Chromatographic Behaviour and the Structure of Secondary Aliphatic Alcohols, J. Chromatogr., 65, 1972, 311-321.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1294 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C =>4C/min =>180C =>20C/min =>280C; CAS no: 1653301; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Viana, F.A.; Andrade-Neto, M.; Pouliquen, Y.B.M.; Lucien, V.G., Chemical composition of the essential oil from roots of Philodendron acutatum Schott., J. Essent. Oil Res., 14(3), 2002, 172-174., 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: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 1653301; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lis, A.; Milczarek, J., Chemical composition of the essential oils from fruits, leaves and flowers of Phellodendron sachalinense (Fr. Schmidt) Sarg., Flavour Fragr. J., 21, 2006, 683-686.) NIST Spectra nist ri
      1288 (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: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 1653301; Active phase: RTX-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lis, A.; Boczek, E.; Gora, J., Chemical composition of the essential oils from fruits, leaves and flowers of the Amur cork tree (Phellodendron amurense Rupr.), Flavour Fragr. J., 19, 2004, 549-553.) NIST Spectra nist ri
      1286 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.39 mm; Column length: 25 m; Column type: Capillary; CAS no: 1653301; Active phase: CP Sil 5 CB; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Splittgerber, U.; Son, P.T.; Giang, P.M.; Kaul, V.K., Constituents of the essential oil from the fruits of Zanthoxylum rhetsoides Drake from Vietnam and from the aerial parts of Zanthoxylum alatum Roxb. from India, Flavour Fragr. J., 14, 1999, 225-229.) NIST Spectra nist ri
      1298 (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: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 1653301; Active phase: CBP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Lamarque, A.L.; Maestri, D.M.; Zygadlo, J.A.; Grosso, N.R., Volatile constituents from flowers of Acacia caven (Mol.) Mol. var. caven, Acacia aroma Gill. ex Hook., Erythrina crista-galli L. and Calliandra tweedii Benth., Flavour Fragr. J., 13, 1998, 266-268.) NIST Spectra nist ri
      1270 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 200 C; CAS no: 1653301; Active phase: SE-30; Data type: Normal alkane RI; Authors: Yaacob, K.B.; Abdullah, C.M.; Joulain, D., Essential Oil of Ruta graveolens L., J. Essent. Oil Res., 1, 1989, 203-207.) NIST Spectra nist ri
      1309 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (5 min) ^ 3 0C/min -> 210 0C ^ 40 0C/min -> 240 0C (10 min); CAS no: 1653301; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      1311 (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: 1653301; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890., 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: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 1653301; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Congiu, R.; Falconieri, D.; Marongiu, B.; Piras, A.; Porcedda, S., Extraction and isolation of Pistacia lentiscus L. essential oil by supercritical CO2, Flavour Fragr. J., 17, 2002, 239-244.) NIST Spectra nist ri
      1304 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 1653301; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Schlumpberger B.O.; Clery R.A.; Barthlott W., A unique cactus with scented and possibly bat-dispersed fruits: Rhipsalis juengeri, Plant Biology, 8(2), 2006, 265-270.) NIST Spectra nist ri
      1310 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 1653301; Active phase: BPX5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Bode, H.B.; Wenzel, S.C.; Muller, R.; Schulz, S., Biosinthesis and Identification of Volatiles Released by the Myxobacterium Stigmatella aurantiaca, ChemBioChem, 6, 2005, 2023-2033.) NIST Spectra nist ri
      1303 (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: 3 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 1653301; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Setzer, W.N.; Noletto, J.A.; Lawton, R.O.; Haber, W.A., Leaf essential oil composition of five Zanthoxylum species from Monteverde, Costa Rica, Molecular Diversity, 9, 2005, 3-13.) NIST Spectra nist ri
      1726 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1653301; Active phase: PEG-20M; Data type: Normal alkane RI; Authors: Qin, Z., Relationship between the molecular structure and gas chromatographic retention index of alcohol isomer, J. Xuzhou Norm. Univ. (Nat. Sci. Edn.), 27(2), 2009, 88-90.) NIST Spectra nist ri
      1717 (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: 1653301; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; CAS no: 1653301; Active phase: HP-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fredj, M.B.H.; Marzouk, B.; Chraief, I.; Boukef, K.; Marzouk, Z., Analysis of Tunisian Ruta graveolens L. oils from Jemmel, Journal of Food, Agriculture & Environment, 5(1), 2007, 52-55.) NIST Spectra nist ri
      1738 (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: 35 C; End T: 235 C; End time: 30 min; Start time: 4 min; CAS no: 1653301; Active phase: DB-Wax; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Qian, M.C.; Wang, Y., Seasonal Variations of Volatile Composition and Odor Activity Value of "Marion" (Rubus spp. hyb) and "Thornless Evergreen" (R.laciniatus L.) Blackberries, J. Food. Sci., 70(1), 2005, c13-c20.) NIST Spectra nist ri
      1722 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10 min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 1653301; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kirimer, N.; Tabanca, N.; Ozek, T.; Tumen, G.; Baser, K.H.C., Essential oils of annual Sideritis species growing in Turkey, Pharm. Biol., 38(2), 2000, 106-111., 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: 1653301; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Erdemoglu, N.; Sener, B.; Demirci, B.; Baser, K.H.C., The glycosidically bound volatile compounds of Taxus baccata, Chem. Nat. Compd. (Engl. Transl.), 39(2), 2003, 195-198, In original 147-149., 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: 1653301; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kivcak, B.; Akay, S.; Demirci, B.; Baser, K.H.C., Chemical composition of essential oils from leaves and twigs of Pistacia lentiscus, Pistacia lentiscus var. chia, and Pistacia terebinthus from Turkey, Pharm. Biol, 42(4-5), 2004, 360-366.) NIST Spectra nist ri
      1705 (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: 1653301; 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
      1712 (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: 200 C; End time: 10 min; Start time: 4 min; CAS no: 1653301; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morales, A.L.; Albarracin, D.; Rodriguez, J.; Duque, C.; Riano, L.E.; Espitia, J., Volatile constituents from Andes berry (Rubus glaucus Benth), J. Hi. Res. Chromatogr., 19, 1996, 585-587., 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: 240 C; End time: 10 min; Start time: 3 min; CAS no: 1653301; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C.; Fujimoto, Y., Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melon de olor fruit pulp (Sicana odorifera), J. Agric. Food Chem., 48, 2000, 6200-6204.) NIST Spectra nist ri
      1716 (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: 240 C; End time: 10 min; Start time: 3 min; CAS no: 1653301; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C.; Fujimoto, Y., Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melon de olor fruit pulp (Sicana odorifera), J. Agric. Food Chem., 48, 2000, 6200-6204.) NIST Spectra nist ri
      1704 (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: 20 C; End T: 200 C; End time: 10 min; Start time: 4 min; CAS no: 1653301; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morales, A.L.; Albarracin, D.; Rodriguez, J.; Duque, C.; Riano, L.E.; Espitia, J., Volatile constituents from Andes berry (Rubus glaucus Benth), J. Hi. Res. Chromatogr., 19, 1996, 585-587.) NIST Spectra nist ri
      1718 (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: 60 C; End T: 190 C; End time: 30 min; CAS no: 1653301; Active phase: SP-1000; Carrier gas: N2; Phase thickness: 0.43 um; Data type: Normal alkane RI; Authors: De Llano D.G.; Ramos M.; Polo C.; Sanz J.; Martinez-Castro I., Evolution of the volatile components of an artisanal blue cheese during ripening, J. Dairy Sci., 73(7), 1990, 1676-1683.) NIST Spectra nist ri
    • Retention Index (Linear):

      1287 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: -20C (5min) => 10C/min => 100C => 4C/min =>200C => 10C/min => 280C; CAS no: 1653301; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eri, S.; Khoo, B.K.; Lech, J.; Hartman, T.G., Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization, J. Agric. Food Chem., 48, 2000, 1140-1149.) NIST Spectra nist ri
      1706 (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: 1653301; 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
      1723 (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: 1653301; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; End time: 30 min; CAS no: 1653301; Active phase: LM-120; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pinto, A.B.; Guedes, C.M.; Moreira, R.F.A.; de Maria, C.A.B., Volatile constituents from headspace and aqueous solution of genipap (Genipa americana) fruit isolated by the solid-phase extraction method, Flavour Fragr. J., 21, 2006, 488-491., 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: 1653301; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri
      1710 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =>20C/min =>70C =>4C/min=> 240C; CAS no: 1653301; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 52, 2004, 5670-5676.) NIST Spectra nist ri
      1726 (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: 195 C; End time: 40 min; Start time: 5 min; CAS no: 1653301; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Cadwallader, K.R., Volatile components in blue crab (Callinectes sapidus) meat and processing by-product, J. Food Sci., 58(6), 1993, 1203-1207.) NIST Spectra nist ri
      1712 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.259 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 1653301; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Suarez, M.; Duque, C.; Wintoch, H.; Schreier, P., Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.), J. Agric. Food Chem., 39, 1991, 1643-1645.) NIST Spectra nist ri
      1717 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.259 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 1653301; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Suarez, M.; Duque, C.; Wintoch, H.; Schreier, P., Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.), J. Agric. Food Chem., 39, 1991, 1643-1645.) NIST Spectra nist ri
      1724 (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: 1653301; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 228.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.0±6.0 kJ/mol
Flash Point: 92.4±5.1 °C
Index of Refraction: 1.437
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1973.96
ACD/KOC (pH 5.5): 7950.61
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1973.96
ACD/KOC (pH 7.4): 7950.61
Polar Surface Area: 20 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 208.0±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0062  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  3.34E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.73
       log Kow used: 4.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  197 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.645 mg/L
    Wat Sol (Exper. database match) =  197.00
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-005  atm-m3/mole
   Group Method:   1.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.827E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -2.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9327
   Biowin2 (Non-Linear Model)     :   0.9713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2767  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7061
   Biowin6 (MITI Non-Linear Model):   0.8733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5340
 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):  4.45 Pa (0.0334 mm Hg)
  Log Koa (Koawin est  ): 6.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-007 
       Octanol/air (Koa) model:  1.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-005 
       Mackay model           :  5.39E-005 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8664 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.7
      Log Koc:  2.172 

 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 = 1.538 (BCF = 34.51)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.93  hours
    Half-Life from Model Lake :      240.2  hours   (10.01 days)

 Removal In Wastewater Treatment:
    Total removal:              42.11  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.57  percent
    Total to Air:                2.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.06            12.9         1000       
   Water     24.1            208          1000       
   Soil      70.8            416          1000       
   Sediment  3.07            1.87e+003    0          
     Persistence Time: 282 hr




                    

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