ChemSpider 2D Image | acrolein | C3H4O

acrolein

  • Molecular FormulaC3H4O
  • Average mass56.063 Da
  • Monoisotopic mass56.026215 Da
  • ChemSpider ID7559

More details:



Featured data source



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

107-02-8 [RN]
1-Propen-3-one
203-453-4 [EINECS]
2-Propen-1-one
2-Propenal [ACD/Index Name]
2-Propene-1-one
acrolein [Wiki]
Acroleina [Italian]
Acroleine [French]
More...

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

7864XYD3JJ [DBID]
01679_FLUKA [DBID]
01680_FLUKA [DBID]
110221_ALDRICH [DBID]
48501_SUPELCO [DBID]
4S8501_SUPELCO [DBID]
5S06230_SUPELCO [DBID]
AI3-24160 [DBID]
C01471 [DBID]
Caswell No. 009 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless or yellow liquid with a piercing, disagreeable odor. NIOSH AS1050000
      colourless to slightly yellow liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but very readily polymerizes. May have ca. 0.1% hydroquinone addedas stabilizer. Flammable. Incompatible with oxidizing agents, reducing agents,oxygen, a variety of other chemicals, light. Ve ry reactive with a wide variety of chemicals. Maypolymerize violently, especially on contact with strong acids or bases. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Industrial Precursor/Intermediate; Pesticide; Aldehyde; Pollutant; Food Toxin; Metabolite; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0037
      ORL-RBT LD50 7 mg kg-1, ORL-RAT LD50 46 mg kg-1, ORL-MUS LD50 40 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      11-24/25-26-34-50 Alfa Aesar 36520
      23-26-28-36/37/39-45-61 Alfa Aesar 36520
      6.1 Alfa Aesar 36520
      Danger Alfa Aesar 36520
      DANGER: CORROSIVE, POISON, cancer risk, causes severe burns Alfa Aesar 36520
      Good ventilation, safety glasses, gloves. OU Chemical Safety Data (No longer updated) More details
      H225-H301-H311-H330-H314-H400 Alfa Aesar 36520
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar 36520
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AS1050000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH AS1050000
    • Symptoms:

      Irritation eyes, skin, mucous membrane; decreased pulmonary function; delayed pulmonary edema; chronic respiratory disease NIOSH AS1050000
    • Target Organs:

      Eyes, skin, respiratory system, heart NIOSH AS1050000
    • Incompatibility:

      Oxidizers, acids, alkalis, ammonia, amines [Note: Polymerizes readily unless inhibited--usually with hydroquinone. May form shock-sensitive peroxides over time.] NIOSH AS1050000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH AS1050000
    • Exposure Limits:

      NIOSH REL : TWA 0.1 ppm (0.25 mg/m 3 ) ST 0.3 ppm (0.8 mg/m 3 ) See Appendix C (Aldehydes) OSHA PEL ?: TWA 0.1 ppm (0.25 mg/m 3 ) NIOSH AS1050000
    • Chemical Class:

      An enal that is prop-2-ene with an oxo group at position 1. ChEBI CHEBI:15368, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15368
    • Compound Source:

      Aegilops tauschii PlantCyc ACROLEIN
      Amaranthus hypochondriacus PlantCyc ACROLEIN
      Amborella trichopoda PlantCyc ACROLEIN
      Anacardium occidentale PlantCyc ACROLEIN
      Ananas comosus PlantCyc ACROLEIN
      Aquilegia coerulea PlantCyc ACROLEIN
      Arabidopsis halleri PlantCyc ACROLEIN
      Arabidopsis lyrata PlantCyc ACROLEIN
      Arabidopsis thaliana col PlantCyc ACROLEIN
      Asparagus officinalis PlantCyc ACROLEIN
      Beta vulgaris subsp. vulgaris PlantCyc ACROLEIN
      Boechera stricta PlantCyc ACROLEIN
      Brachypodium distachyon PlantCyc ACROLEIN
      Brassica napus PlantCyc ACROLEIN
      Brassica oleracea var. capitata PlantCyc ACROLEIN
      Brassica oleracea var. oleracea PlantCyc ACROLEIN
      Brassica rapa FPsc PlantCyc ACROLEIN
      Brassica rapa subsp. pekinensis PlantCyc ACROLEIN
      Calotropis gigantea PlantCyc ACROLEIN
      Camptotheca acuminata PlantCyc ACROLEIN
      Cannabis sativa PlantCyc ACROLEIN
      Capsella grandiflora PlantCyc ACROLEIN
      Capsella rubella PlantCyc ACROLEIN
      Capsicum annuum PlantCyc ACROLEIN
      Carica papaya PlantCyc ACROLEIN
      Catharanthus roseus PlantCyc ACROLEIN
      Chenopodium quinoa PlantCyc ACROLEIN
      Cicer arietinum PlantCyc ACROLEIN
      Citrus clementina PlantCyc ACROLEIN
      Citrus sinensis PlantCyc ACROLEIN
      Corchorus capsularis PlantCyc ACROLEIN
      Cucumis sativus PlantCyc ACROLEIN
      Daucus carota subsp. sativus PlantCyc ACROLEIN
      detoxification of reactive carbonyls in chloroplasts PlantCyc ACROLEIN
      Dianthus caryophyllus PlantCyc ACROLEIN
      Dioscorea rotundata PlantCyc ACROLEIN
      Eucalyptus grandis PlantCyc ACROLEIN
      Eutrema salsugineum PlantCyc ACROLEIN
      Fragaria vesca subsp. vesca PlantCyc ACROLEIN
      Glycine max PlantCyc ACROLEIN
      Gossypium raimondii PlantCyc ACROLEIN
      Helianthus annuus PlantCyc ACROLEIN
      Hordeum vulgare subsp. vulgare PlantCyc ACROLEIN
      Humulus lupulus var. lupulus PlantCyc ACROLEIN
      Kalanchoe fedtschenkoi PlantCyc ACROLEIN
      Kalanchoe laxiflora PlantCyc ACROLEIN
      Leersia perrieri PlantCyc ACROLEIN
      Linum usitatissimum PlantCyc ACROLEIN
      Lotus japonicus PlantCyc ACROLEIN
      Malus domestica PlantCyc ACROLEIN
      Manihot esculenta PlantCyc ACROLEIN
      Marchantia polymorpha PlantCyc ACROLEIN
      Medicago truncatula PlantCyc ACROLEIN
      Mimulus guttatus PlantCyc ACROLEIN
      Miscanthus sinensis PlantCyc ACROLEIN
      Musa acuminata PlantCyc ACROLEIN
      Nicotiana tabacum PlantCyc ACROLEIN
      Olea europaea var. sylvestris PlantCyc ACROLEIN
      Oropetium thomaeum PlantCyc ACROLEIN
      Oryza brachyantha PlantCyc ACROLEIN
      Oryza glaberrima PlantCyc ACROLEIN
      Oryza punctata PlantCyc ACROLEIN
      Oryza rufipogon PlantCyc ACROLEIN
      Oryza sativa Japonica Group PlantCyc ACROLEIN
      Panicum hallii PlantCyc ACROLEIN
      Panicum virgatum PlantCyc ACROLEIN
      Petunia axillaris PlantCyc ACROLEIN
      Phaseolus vulgaris PlantCyc ACROLEIN
      Physcomitrella patens PlantCyc ACROLEIN
      Populus trichocarpa PlantCyc ACROLEIN
      Prunus persica PlantCyc ACROLEIN
      Ricinus communis PlantCyc ACROLEIN
      Rosa chinensis PlantCyc ACROLEIN
      Rosa multiflora PlantCyc ACROLEIN
      Salvia miltiorrhiza PlantCyc ACROLEIN
      Selaginella moellendorffii PlantCyc ACROLEIN
      Setaria italica PlantCyc ACROLEIN
      Setaria viridis PlantCyc ACROLEIN
      Solanum lycopersicum PlantCyc ACROLEIN
      Solanum melongena PlantCyc ACROLEIN
      Solanum pennellii PlantCyc ACROLEIN
      Solanum tuberosum PlantCyc ACROLEIN
      Sorghum bicolor PlantCyc ACROLEIN
      Sphagnum fallax PlantCyc ACROLEIN
      Spinacia oleracea PlantCyc ACROLEIN
      Spirodela polyrhiza PlantCyc ACROLEIN
      Thellungiella parvula PlantCyc ACROLEIN
      Theobroma cacao PlantCyc ACROLEIN
      Trifolium pratense PlantCyc ACROLEIN
      Triticum aestivum PlantCyc ACROLEIN
      Triticum urartu PlantCyc ACROLEIN
      Vitis vinifera PlantCyc ACROLEIN
      Zea mays subsp. mays PlantCyc ACROLEIN
      Zostera marina PlantCyc ACROLEIN
    • Bio Activity:

      acrolein + NADPH + H+ -> 1-propanal + NADP+ PlantCyc ACROLEIN
      acrolein + NADPH + H+ -> allyl alcohol + NADP+ PlantCyc ACROLEIN
      allyl alcohol + NADP+ -> acrolein + NADPH + H+ PlantCyc ACROLEIN
  • Gas Chromatography
    • Retention Index (Kovats):

      498 (estimated with error: 45) NIST Spectra mainlib_114921, replib_109, replib_230576
      463 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 107028; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 107028; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 107028; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      464 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 107028; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      469 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 107028; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      446 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 107028; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      453 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 107028; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      867 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 107028; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      869.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 107028; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      871.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 107028; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      876.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 107028; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      828 (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: 10 min; CAS no: 107028; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Umano, K.; Shibamoto, T., Analysis of headspace volatiles from overheated beef fat, J. Agric. Food Chem., 35(1), 1987, 14-18.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      465 (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: 107028; 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
      467.7 (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: 107028; 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
      473.1 (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: 40 C; End T: 200 C; End time: 5 min; CAS no: 107028; Active phase: SPB-1; Phase thickness: 4 um; Data type: Normal alkane RI; Authors: de Lacy Costello, B.P.J.; Evans, P.; Ewen, R.J.; Gunson, H.E.; Ratcliffe, N.M.; Spencer-Phillips, P.T.N., Identification of volatiles generated by potato tubers (Solanum tuberosum CV: Maris Piper) infected by Erwinia carotovora, Bacillus polymyxa and Arthrobacter sp., Plant Pathol., 48, 1999, 345-351.) NIST Spectra nist ri
      453.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 107028; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      480 (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: 35 C; End T: 200 C; Start time: 5 min; CAS no: 107028; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.; Purzynska, A.; Modzelewska, A.; Serowiecka, M., Distribution coefficients of aliphatic alcohols, carbonyl compounds and esters between air and Carboxen/polydimethylsiloxane fiber coating, Anal. Chim. Acta., 560, 2006, 103-109.) NIST Spectra nist ri
      470 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 36 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; CAS no: 107028; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, C.; Liang, H.; Han, S., The analysis of organic compounds in waste water by gas extraction/thermal desorption/gas chromatography-mass spectrometry, Chin. J. Chromatogr., 14(6), 1996, 421-424.) NIST Spectra nist ri
      450 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 107028; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      459 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 107028; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      850.3 (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: 107028; 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
      854 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 107028; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33.) NIST Spectra nist ri
      839.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 10 min; CAS no: 107028; Active phase: CP-Wax 52CB; Carrier gas: N2; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Houeto, P.; Borron, S.W.; Marliere, F.; Baud, F.J.; Levillain, P., Development of a method for measuring volatile organic compounds in the blood of fire victims using 'Purge and Trap' gas chromatography, Indoor+Built Environ., 10, 2001, 62-69.) NIST Spectra nist ri
      838 (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: 50 C; End T: 200 C; End time: 40 min; CAS no: 107028; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 46(12), 1998, 5232-5237.) NIST Spectra nist ri
      846 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.35 mm; Column length: 58 m; Column type: Capillary; Start T: 100-150 C; CAS no: 107028; Active phase: PEG-20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Wang, Z.; Wu, C., Volatile matter of Chinese lacquer, Lin chan hua xue yu gong ye, 10(1), 1990, 39-41.) NIST Spectra nist ri
    • Retention Index (Linear):

      462 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>10C/min =>45C (5min) =>5C/min => 250C (10min); CAS no: 107028; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Place, R.B.; Imhof, M.; Teuber, M.; Olivier Bosset, J., Distribution of the volatile (flavour) compounds in Raclette cheese produced with different staphylococci in the smear, Mitt. Lebensmittelunters. Hyg., 94, 2003, 192-211.) NIST Spectra nist ri
      470 (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: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 107028; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 101(D9), 1996, 14697-14710.) NIST Spectra nist ri
      469 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; Start time: 4 min; CAS no: 107028; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Kaiser, E.W.; Siegl, W.O., High resolution gas chromatographic determination of the atmospheric reactivity of engine-out hydrocarbon emissions from a spark-ignited engine, J. Hi. Res. Chromatogr., 17, 1994, 264-270.) NIST Spectra nist ri
      840 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min => 60C =>6C/min =>160C =>20C/min =>220C(1min); CAS no: 107028; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Cantoni, C.; Careri, M.; Chiesa, L.; Musci, M.; Pinna, A., Characterization of the aromatic profile for the authentication and differentiation of typical Italian dry-sausages, Talanta, 72, 2007, 1552-1563., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 107028; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      846 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 107028; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      851 (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: 107028; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) 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: 52.8±9.0 °C at 760 mmHg
Vapour Pressure: 261.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.6±3.0 kJ/mol
Flash Point: -18.9±0.0 °C
Index of Refraction: 1.368
Molar Refractivity: 15.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.23
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.23
Polar Surface Area: 17 Å2
Polarizability: 6.3±0.5 10-24cm3
Surface Tension: 20.2±3.0 dyne/cm
Molar Volume: 70.5±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) =  0.19
    Log Kow (Exper. database match) =  -0.01
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  57.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  264  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -87.7 deg C
    BP  (exp database):  52.6 deg C
    VP  (exp database):  2.74E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.397e+005
       log Kow used: -0.01 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.12e+005 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8227e+005 mg/L
    Wat Sol (Exper. database match) =  212000.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-005  atm-m3/mole
   Group Method:   1.94E-005  atm-m3/mole
   Exper Database: 1.22E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (exp database)
  Log Kaw used:  -2.302  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0055
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0976  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9753
   Biowin6 (MITI Non-Linear Model):   0.9767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7381
 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):  3.65E+004 Pa (274 mm Hg)
  Log Koa (Koawin est  ): 2.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-011 
       Octanol/air (Koa) model:  4.81E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-009 
       Mackay model           :  6.57E-009 
       Octanol/air (Koa) model:  3.85E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8200 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.971 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec
      Half-Life =    40.929 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.77E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.763
      Log Koc:  0.441 

 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: -0.01 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000122 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.357  hours
    Half-Life from Model Lake :      110.3  hours   (4.596 days)

 Removal In Wastewater Treatment:
    Total removal:               7.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                5.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.27            12.7         1000       
   Water     51.4            360          1000       
   Soil      44.3            720          1000       
   Sediment  0.0948          3.24e+003    0          
     Persistence Time: 214 hr




                    

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