ChemSpider 2D Image | (+)-(S)-Carvone | C10H14O

(+)-(S)-Carvone

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID15855
  • defined stereocentres - 1 of 1 defined stereocentres


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(+)-(S)-Carvone
(+)-carvone
(5S)-2-Méthyl-5-(1-propèn-2-yl)-2-cyclohexén-1-one
(5S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
(5S)-5-Isopropenyl-2-methyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(5S)-5-Isopropenyl-2-methyl-2-cyclohexen-1-one [ACD/IUPAC Name]
(5S)-5-Isopropényl-2-méthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
(5S)-5-Isopropenyl-2-methylcyclohex-2-en-1-one
(S)-(+)-Carvone
(S)-2-methyl-5-(1-methylethenyl)-2-cyclohexene-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:15399 [DBID]
22070_FLUKA [DBID]
435759_ALDRICH [DBID]
AI3-39004 [DBID]
C11383 [DBID]
CCRIS 2385 [DBID]
MFCD00062997 [DBID]
NCGC00091882-01 [DBID]
W224928_ALDRICH [DBID]
ZINC00968102 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to light yellow liquid. Chemodex C0169
      colourless or pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 3.7 mg kg-1, SKN-RBT LD50 4 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L07130
      GHS07 Biosynth Q-200931
      H302 Biosynth Q-200931
      Irritant SynQuest 2417-1-05
      P264; P301+P312 Biosynth Q-200931
      Safety glasses, adequate ventilation, gloves. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth Q-200931
  • Gas Chromatography
    • Retention Index (Kovats):

      1194.54 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1197.94 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1201.12 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1205.05 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1208.89 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1212.83 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1216.93 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1221.14 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1225.42 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1229.89 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1234.47 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 150 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1239 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 2244168; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hoskovec, M.; Grygarova, D.; Cvacka, J.; Streinz, L.; Zima, J.; Verevkin, S.P.; Koutek, B., Determining the vapour pressures of plant volatiles from gas chromatographic retention data, J. Chromatogr. A, 1083, 2005, 161-172.) NIST Spectra nist ri
      1223 (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: 2 K/min; Start T: 80 C; End T: 200 C; End time: 60 min; CAS no: 2244168; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.2 um; Data type: Kovats RI; Authors: Padrayuttawat, A.; Tamura, H.; Yamao, M., A split injection system for the analysis of purge and trap headspace of the volatile components in Citrus sudachi, J. Hi. Res. Chromatogr., 19, 1996, 365-369.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1210 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Description: 35C(3min)=> 6C/min=>190C=> 30C/min =>225C; CAS no: 2244168; Active phase: HP-1; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Carpino, S.; Mallia, S.; Licitra, G.; van Soest, P.J.; Acree, T.E., Aroma compounds of some Hyblean pasture species, Flavour Fragr. J., 19, 2004, 293-297.) NIST Spectra nist ri
      1222 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 2244168; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Volatile constituents of satsuma mandarins growing in Korea, Flavour Fragr. J., 19, 2004, 406-412.) NIST Spectra nist ri
      1270 (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: 15 K/min; Start T: 45 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 2244168; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hedin, P.A.; McKibben, G.H.; Dollar, D.A., Role of ground trash volatiles in the selection of hibernation sites by boll weevils, J. Agric. Food Chem., 48, 2000, 3673-3676.) NIST Spectra nist ri
      1228.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 2244168; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 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
      1228 (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: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 2244168; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126.) NIST Spectra nist ri
      1245 (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 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 2244168; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Headspace analyses of fresh leaves and stems of Angelica gigas Nakai, a Korean medicinal herb, Flavour Fragr. J., 21, 2006, 604-608.) NIST Spectra nist ri
      1242 (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: 90 C; End T: 220 C; End time: 5 min; Start time: 2 min; CAS no: 2244168; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Agnihotri, V.K.; Thappa, R.K.; Meena, B.; Kapahi, B.K.; Saxena, R.K.; Qazi, G.N.; Agarwal, S.G., Essential oil composition of aerial parts of Angelica glauca growing wild in North-West Himalaya (India), Phytochemistry, 65, 2004, 2411-2413.) NIST Spectra nist ri
      1263 (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: 6 K/min; Start T: 40 C; End T: 260 C; End time: 1 min; Start time: 4.6 min; CAS no: 2244168; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jurgens, A.; Dotterl, S., Chemical composition of anther volatiles in Ranunculaceae: genera-specific profiles in Aemone, Aquilegia, Caltha, Pulsatilla, Ranunculus, and Trollius species, American Journal of Botany, 91(12), 2004, 1969-1980.) NIST Spectra nist ri
      1231 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 2244168; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Stoyanova, A.S.; Georgiev, E.V.; Damianova, S.T., Composition, quality control, and antimicrobial activity of the essential oil of long-time stored dill (Anethum graveolens L.) seeds from Bulgaria, J. Agric. Food Chem., 51, 2003, 3854-3857.) NIST Spectra nist ri
      1249 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; CAS no: 2244168; Active phase: SPB-5; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: King, J.R.; Knight, R.J., Volatile components of the leaves of various avocado cultivars, J. Agric. Food Chem., 40(7), 1992, 1182-1185.) NIST Spectra nist ri
      1748 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 2244168; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Headspace analyses of fresh leaves and stems of Angelica gigas Nakai, a Korean medicinal herb, Flavour Fragr. J., 21, 2006, 604-608.) NIST Spectra nist ri
      1728 (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: 50 C; End T: 180 C; End time: 40 min; CAS no: 2244168; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-J.; Umano, K.; Shibamoto, T.; Lee, K.-G., Identification of volatile components in basil (Ocimum basilicum L.) and thyme leaves (Thymus vulgaris L.) and their antioxidant properties, Food Chem., 91, 2005, 131-137.) NIST Spectra nist ri
      1741 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 2244168; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Volatile constituents of satsuma mandarins growing in Korea, Flavour Fragr. J., 19, 2004, 406-412.) NIST Spectra nist ri
      1721 (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: 2244168; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Shibamoto, T., Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.), J. Agric. Food Chem., 50, 2002, 5355-5359.) NIST Spectra nist ri
      1729 (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: 2244168; 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
      1715 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 2244168; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126.) NIST Spectra nist ri
    • Retention Index (Linear):

      1257 (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 =>200C =>30C/min =>300C (3min); CAS no: 2244168; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dharmawan, J.; Kasapis, S.; Curran, P.; Johnson, J.R., Characterization of volatile compounds in selected citrus fruits from Asia. Part I: freshly-squeezed juice, Flavour Fragr. J., 22, 2007, 228-232.) NIST Spectra nist ri
      1238 (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: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 2244168; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ruiz Perez-Cacho, P.; Mahattanatawee, K.; Smoot, J.M.; Rouseff, R., Identification of Sulfur Volatiles in Canned Orange Juices Lacking Orange Flavor, J. Agric. Food Chem., 55, 2007, 5761-5767.) NIST Spectra nist ri
      1242 (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: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 2244168; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Rouseff, R.; Filomena Valim, M.; Naim, M., Identification and aroma impact of norisoprenoids in orange juice, J. Agric. Food Chem., 53, 2005, 393-397.) NIST Spectra nist ri
      1246 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 2244168; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri
      1254 (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: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 2244168; Active phase: DB-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Hognadottir, A.; Rouseff, R.L., Identification of aroma active compounds in organce essence oil using gas chromatography-olfactometry and gas chromatography-mass spectrometry, J. Chromatogr. A, 998, 2003, 201-211.) NIST Spectra nist ri
      1256 (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: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 2244168; Active phase: DB-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Hognadottir, A.; Rouseff, R.L., Identification of aroma active compounds in organce essence oil using gas chromatography-olfactometry and gas chromatography-mass spectrometry, J. Chromatogr. A, 998, 2003, 201-211.) NIST Spectra nist ri
      1234 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min)=>5C/min=>100C=>4C/min=>230C(10min); CAS no: 2244168; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M., Aroma extract dilution analysis of Cv. Marion (Rubus spp. hyb) and Cv. Evergreen (R. Iaciniatus L.) blackberries, J. Agric. Food Chem., 51, 2003, 3436-3441.) NIST Spectra nist ri
      1249 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>2C/min =>100C=>10C/min=>230C (5min); CAS no: 2244168; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M., Preliminary aroma comparison of Marion (Rubus spp. hyb) and Evergreen (R. laciniatus L.) blackberries by dynamic headspace/OSME technique, J. Food Sci., 68(2), 2003, 697-700.) NIST Spectra nist ri
      1240 (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: 2244168; 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
      1752 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 2244168; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ruiz Perez-Cacho, P.; Mahattanatawee, K.; Smoot, J.M.; Rouseff, R., Identification of Sulfur Volatiles in Canned Orange Juices Lacking Orange Flavor, J. Agric. Food Chem., 55, 2007, 5761-5767.) NIST Spectra nist ri
      1740 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 2244168; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S., Characteristic odor components of kumquat (Fortunella japonica Swingle) peel oil, J. Agric. Food Chem., 53, 2005, 1642-1647.) NIST Spectra nist ri
      1747 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 2244168; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Rouseff, R.; Filomena Valim, M.; Naim, M., Identification and aroma impact of norisoprenoids in orange juice, J. Agric. Food Chem., 53, 2005, 393-397.) NIST Spectra nist ri
      1745 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 2244168; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri
      1751 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>2C/min =>100C=>10C/min=>230C (5min); CAS no: 2244168; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M., Preliminary aroma comparison of Marion (Rubus spp. hyb) and Evergreen (R. laciniatus L.) blackberries by dynamic headspace/OSME technique, J. Food Sci., 68(2), 2003, 697-700., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 2244168; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Hognadottir, A.; Rouseff, R.L., Identification of aroma active compounds in organce essence oil using gas chromatography-olfactometry and gas chromatography-mass spectrometry, J. Chromatogr. A, 998, 2003, 201-211.) NIST Spectra nist ri
      1749 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min)=>5C/min=>100C=>4C/min=>230C(10min); CAS no: 2244168; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M., Aroma extract dilution analysis of Cv. Marion (Rubus spp. hyb) and Cv. Evergreen (R. Iaciniatus L.) blackberries, J. Agric. Food Chem., 51, 2003, 3436-3441.) NIST Spectra nist ri
      1744 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 2244168; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S.; Sawamura, M., Composition of the essential oil of Citrus tamurana Hort. ex Tanaka (Hyuganatsu), J. Agric. Food Chem., 48, 2000, 4868-4873.) NIST Spectra nist ri
      1714 (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: 2244168; 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.) NIST Spectra nist ri
      1718 (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: 2244168; 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
      1717 (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: 220 C; CAS no: 2244168; Active phase: DB-FFAP; Carrier gas: H2; Data type: Linear RI; Authors: Guillard, A.-S.; le Quere, J.-L.; Vendeuvre, J.-L., Emerging research approaches benefit to the study of cooked cured ham flavour, Food Chem., 59(4), 1997, 567-572.) NIST Spectra nist ri
      1719 (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: 220 C; CAS no: 2244168; Active phase: DB-FFAP; Carrier gas: H2; Data type: Linear RI; Authors: Guillard, A.-S.; le Quere, J.-L.; Vendeuvre, J.-L., Emerging research approaches benefit to the study of cooked cured ham flavour, Food Chem., 59(4), 1997, 567-572.) 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: 230.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 88.9±0.0 °C
Index of Refraction: 1.481
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.31
ACD/KOC (pH 5.5): 796.41
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.31
ACD/KOC (pH 7.4): 796.41
Polar Surface Area: 17 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 159.8±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) =  3.07
    Log Kow (Exper. database match) =  2.71
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.13  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  228.5 deg C
    VP  (exp database):  1.03E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  367.1
       log Kow used: 2.71 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1300 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1300 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1310 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.17 mg/L
    Wat Sol (Exper. database match) =  1300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  1300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  1310.00
       Exper. Ref:  SUZUKI,T (1991)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.000E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (exp database)
  Log Kaw used:  -2.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6829
   Biowin2 (Non-Linear Model)     :   0.6041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4543
   Biowin6 (MITI Non-Linear Model):   0.3753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1361
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 5.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  3.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  3.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1986 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.092 

 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 = 1.387 (BCF = 24.36)
       log Kow used: 2.71 (expkow database)

 Volatilization from Water:
    Henry LC:  7.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.53  hours
    Half-Life from Model Lake :      217.7  hours   (9.07 days)

 Removal In Wastewater Treatment:
    Total removal:               7.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.65  percent
    Total to Air:                3.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           1.16         1000       
   Water     24.1            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.238           3.24e+003    0          
     Persistence Time: 410 hr




                    

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