ChemSpider 2D Image | Crotonaldehyde | C4H6O

Crotonaldehyde

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID394562
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(2E)-2-Butenal [ACD/IUPAC Name]
(2E)-2-Butenal [German] [ACD/IUPAC Name]
(2E)-2-Buténal [French] [ACD/IUPAC Name]
(2E)-But-2-enal
(E)-2-Butenal
(E)-but-2-enal
(E)-crotonaldehyde
2-Butenal, (2E)- [ACD/Index Name]
4170-30-3 [RN]
Aldehyde crotonique [French]
More...

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

262668_ALDRICH [DBID]
275212_ALDRICH [DBID]
27980_FLUKA [DBID]
27990_FLUKA [DBID]
AI3-18303 [DBID]
CCRIS 4501 [DBID]
CCRIS 909 [DBID]
HSDB 252 [DBID]
HSDB 2871 [DBID]
NCGC00090830-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
      Water-white liquid with a suffocating odor. [Note: Turns pale-yellow on contact with air.] NIOSH GP9499000
    • Stability:

      Air sensitive. Highly flammable. Readily forms explosive mixtureswith air. May polymerize in the presence of acids, alkalies or amines.Uncontrolled polymerisation may lead to a rapid temperature ris e.Incompatible with acids, bases, amines, strong oxidizing agents, butadiene,ketones, oxygen. May contain a stabilizer. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 206 mg kg-1, ORL-MUS LD50 104 mg kg-1, SKN-GPG LD50 26 mg kg-1, SKN-RBT LD50 380 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-24/25-26-37/38-48/22-68-50 Alfa Aesar L03362
      26-28-36/37/39-45-61 Alfa Aesar L03362
      6.1 Alfa Aesar L03362
      Danger Alfa Aesar L03362
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar L03362
      FLAMMABLE / HARMFUL TO THE ENVIRONMENT / HIGHLY TOXIC Alfa Aesar L03362
      H225-H301-H311-H330-H341-H373-H400-H315-H335 Alfa Aesar L03362
      P210-P280-P304+P340-P309-P310-P302+P352 Alfa Aesar L03362
      Safety glasses. Good ventilation. Remove sources ofignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH GP9499000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH GP9499000
    • Symptoms:

      Irritation eyes, respiratory system; in animals: dyspnea (breathing difficulty), pulmonary edema, irritation skin NIOSH GP9499000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH GP9499000
    • Incompatibility:

      Caustics, ammonia, strong oxidizers, nitric acid, amines [Note: Polymerization may occur at elevated temperatures, such as in fire conditions.] NIOSH GP9499000
    • 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 GP9499000
    • Exposure Limits:

      NIOSH REL : TWA 2 ppm (6 mg/m 3 ) See Appendix C (Aldehydes) OSHA PEL : TWA 2 ppm (6 mg/m 3 ) NIOSH GP9499000
  • Gas Chromatography
    • Retention Index (Kovats):

      615 (estimated with error: 45) NIST Spectra mainlib_118878, mainlib_53568, replib_109011, replib_227530
      645 (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: 12 K/min; Start T: 0 C; End T: 250 C; Start time: 12 min; CAS no: 123739; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 37(3), 1989, 659-662.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      619 (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: 200 C; Start time: 10 min; CAS no: 123739; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: modifications induced by oxidation and suitable markers of oxidative status, J. Agric. Food Chem., 51, 2003, 6564-6571.) NIST Spectra nist ri
      624 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 2 min; CAS no: 123739; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou, T.; Bessiere, J.-M., Volatile flavor constituents of fresh Marasmius alliaceus (garlic Marasmius), J. Agric. Food Chem., 45, 1997, 820-825.) NIST Spectra nist ri
      622 (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: 123739; Active phase: DB-1; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A.; Mon, T.R., Volatile components of bittermelon, J. Agric. Food Chem., 37(2), 1989, 418-420.) NIST Spectra nist ri
      665 (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: 20 K/min; Start T: 40 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 123739; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mildner-Szkudlarz, S.; Jelen, H.H.; Zawirska-Wojtasiak, R.; Wasowicz, E., Application of headspace - solid phase microextraction and multivariate analysis for plant oils differentiation, Food Chem., 83, 2003, 515-522.) NIST Spectra nist ri
      659 (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: 123739; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      657 (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: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 123739; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Headspace volatile compounds formed from heated corn oil and corn oil with glycine, J. Agric. Food Chem., 39(7), 1991, 1265-1269.) NIST Spectra nist ri
      1082 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 20 min; Start time: 2 min; CAS no: 123739; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rochat, S.; Chaintreau, A., Carbonyl Odorants Contributing to the In-Oven Roast Beef Top Note, J. Agric. Food Chem., 53, 2005, 9578-9585.) NIST Spectra nist ri
      1083 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 20 min; Start time: 2 min; CAS no: 123739; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rochat, S.; Chaintreau, A., Carbonyl Odorants Contributing to the In-Oven Roast Beef Top Note, J. Agric. Food Chem., 53, 2005, 9578-9585.) NIST Spectra nist ri
      1023 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(4min)=>2C/min=>130C=>4C/min=>250C; CAS no: 123739; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Qian, M.; Reineccius, G., Potent aroma compounds in Parmigiano Reggiano cheese studied using a dynamic headspace (purge-trap) method, Flavour Fragr. J., 18, 2003, 252-259.) NIST Spectra nist ri
      1035 (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: 123739; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 123739; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A.; Mon, T.R., Volatile components of bittermelon, J. Agric. Food Chem., 37(2), 1989, 418-420.) NIST Spectra nist ri
      1033 (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: 123739; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: modifications induced by oxidation and suitable markers of oxidative status, J. Agric. Food Chem., 51, 2003, 6564-6571.) NIST Spectra nist ri
      1037 (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: 123739; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) NIST Spectra nist ri
      1032 (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: 123739; 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
      1012 (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: 123739; 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.) NIST Spectra nist ri
      1034 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 230 C; End time: 10 min; Start time: 0.1 min; CAS no: 123739; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Binder, R.G.; Flath, R.A.; Mon, T.R., Volatile components of bittermelon, J. Agric. Food Chem., 37(2), 1989, 418-420.) NIST Spectra nist ri
      1040 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 40 C; End T: 175 C; Start time: 5 min; CAS no: 123739; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hsieh, T.C.Y.; Williams, S.S.; Vejaphan, W.; Meyers, S.P., Characterization of Volatile Components of Menhaden Fish (Brevoortia tyrannus) Oil, J. Amer. Oil Chem. Soc., 66(1), 1989, 114-117.) NIST Spectra nist ri
    • Retention Index (Linear):

      648 (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: 4 K/min; Start T: 40 C; End T: 260 C; End time: 10 min; Start time: 2 min; CAS no: 123739; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S., Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar), J. Agric. Food Chem., 55, 2007, 1427-1436.) NIST Spectra nist ri
      624 (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: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 123739; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 53, 2005, 8317-8324.) NIST Spectra nist ri
      645 (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: 10 K/min; Start T: -30 C; End T: 250 C; End time: 5 min; Start time: 1 min; CAS no: 123739; Active phase: HP-5; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Siegmund, B.; Murkovic, M., Changes in chemical composition of pumpkin seeds during the roasting process for production of pumpkin seed oil (Part 2: volatile compounds), Food Chem., 84, 2004, 367-374.) NIST Spectra nist ri
      644 (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: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 123739; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Campo, M.M.; Enser, M.; Mottram, D.S., Effect of lipid composition on meat-like model systems containing cysteine, ribose, and polyunsaturated fatty acids, J. Agric. Food Chem., 50, 2002, 1126-1132.) NIST Spectra nist ri
      1050 (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: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 123739; Active phase: HP-Innowax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hashizume M.; Gordon M.H.; Mottram D.S., Light-induced off-flavor development in cloudy apple juice, J. Agric. Food Chem., 55(22), 2007, 9177-9182.) NIST Spectra nist ri
      1043 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 123739; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 101, 2007, 1272-1278.) NIST Spectra nist ri
      1002 (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: 123739; 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
      1046 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 123739; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Formation of aroma compounds and lipoxygenase (EC 1.13.11.12) activity in unblanced leek (Allium ampeloprasum Var. Bulga) slices during long-term frozen storage, J. Agric. Food Chem., 51, 2003, 1970-1976., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 123739; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Formation of aroma compounds during long-term frozen storage of unblanched leek (Allium ampeloprasum Var. Bulga) as affected by packaging atmosphere and slice thickness, J. Agric. Food Chem., 52, 2004, 1234-1240., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 123739; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Formation of volatile compounds in model experiments with crude leek (Allium ampeloprasum Var. Lancelot) enzyme extract and linoleic acid or linolenic acid, J. Agric. Food Chem., 52, 2004, 2315-2321., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 123739; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Impact of blanching and packaging atmosphere on the formation of aroma compounds during long-term frozen storage of leek (Allium ampeloprasum Var. Bulga) slices, J. Agric. Food Chem., 52, 2004, 4844-4852.) NIST Spectra nist ri
      1034 (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: 200 C; End time: 60 min; Start time: 5 min; CAS no: 123739; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953.) NIST Spectra nist ri
      1036 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C=>(6C/min)=>80C(6min)=>(15C/min)=>200C(10min); CAS no: 123739; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Baek, H.H.; Cadwallader, K.R., Volatile compounds in flavor concentrates produced from crayfish-processing byproducts with and without protease treatment, J. Agric. Food Chem., 44, 1996, 3262-3267.) NIST Spectra nist ri
      1044 (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: 123739; 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
      1047 (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: 123739; 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: 104.0±0.0 °C at 760 mmHg
Vapour Pressure: 31.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.3±3.0 kJ/mol
Flash Point: 4.6±4.3 °C
Index of Refraction: 1.402
Molar Refractivity: 20.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 44.43
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 44.43
Polar Surface Area: 17 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 85.5±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -76.5 deg C
    BP  (exp database):  104 deg C
    VP  (exp database):  3.00E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.148e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.81e+005 mg/L (20 deg C)
        Exper. Ref:  BAXTER,WFJR (1979)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4148e+005 mg/L
    Wat Sol (Exper. database match) =  181000.00
       Exper. Ref:  BAXTER,WFJR (1979)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-005  atm-m3/mole
   Group Method:   1.90E-005  atm-m3/mole
   Exper Database: 1.94E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.003E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -3.403  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9988
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9433  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9278
   Biowin6 (MITI Non-Linear Model):   0.9652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7320
 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):  4E+003 Pa (30 mm Hg)
  Log Koa (Koawin est  ): 4.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-010 
       Octanol/air (Koa) model:  2.47E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-008 
       Mackay model           :  6E-008 
       Octanol/air (Koa) model:  1.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1900 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  38.7740 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.310 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.091000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.35E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096
      Log Koc:  0.707 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      26.12  hours   (1.088 days)
    Half-Life from Model Lake :      355.2  hours   (14.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            6.82         1000       
   Water     47              360          1000       
   Soil      51.7            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 311 hr




                    

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