ChemSpider 2D Image | LK024V9U3C | C10H14O

LK024V9U3C

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID292309

More details:






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

(±)-menthofuran
207-795-5 [EINECS]
3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran [ACD/IUPAC Name]
3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran [German] [ACD/IUPAC Name]
3,6-Diméthyl-4,5,6,7-tétrahydro-1-benzofurane [French] [ACD/IUPAC Name]
494-90-6 [RN]
Benzofuran, 4,5,6,7-tetrahydro-3,6-dimethyl- [ACD/Index Name]
LK024V9U3C
MENTHOFURAN, (-)-
MENTHOFURAN, (+)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9N0IS8189W [DBID]
NCGC00090822-01 [DBID]
NSC315249 [DBID]
OS9602CGD2 [DBID]
W323500_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1147 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 60C=>5C/min=>220C(5min) =>3C/min =>245C(5min); CAS no: 494906; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Dwivedi, S.; Khan, M.; Srivastava, S.K.; Syamasunnder, K.V.; Srivastava, A., Essential oil composition of different accessions of Mentha * piperita L. grown on the northern plains of India, Flavour Fragr. J., 19, 2004, 437-440., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.75 mm; Column length: 150 m; Column type: Capillary; CAS no: 494906; Active phase: SF-96; Data type: Kovats RI; Authors: Malingre, T.M.; Maarse, H., Composition of the essential oil of Mentha aquatica, Phytochemistry, 13, 1974, 1531-1535., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 23 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; CAS no: 494906; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.3 um; Data type: Kovats RI; Authors: Bicchi, C.; Frattini, C.; Nano, G.M.; D'Amato, A., On column injection-dual channel analysis of essential oils, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 56-60.) NIST Spectra nist ri
      1157.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 494906; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1142 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(5min) => 2C/min => 250C (60min) =>2C/min => 270C => 1C/min => 290C; CAS no: 494906; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Roscigno, G., Estrazione supercritica di principi farmaceutici e biopesticidi, Tesi di Laurea, Universita degli Studi di Salerno, Salerno, Italy, 1998, 121.) NIST Spectra mainlib_21454, replib_21455, replib_156773, nist ri
      1458 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 23 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; Start time: 1 min; CAS no: 494906; Active phase: Supelcowax-20M; Carrier gas: H2; Phase thickness: 0.30 um; Data type: Kovats RI; Authors: Bicchi, C.; Frattini, C.; Nano, G.M.; D'Amato, A., On column injection-dual channel analysis of essential oils, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 56-60.) NIST Spectra nist ri
      1503 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.75 mm; Column length: 150 m; Column type: Capillary; Start T: 130 C; CAS no: 494906; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Malingre, T.M.; Maarse, H., Composition of the essential oil of Mentha aquatica, Phytochemistry, 13, 1974, 1531-1535.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1152 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70C(3min) =>4C/min =>120C =>8C/min =>250C(5min); CAS no: 494906; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Diaz-Maroto, M.C.; Castillo, N.; Castro-Vazquez, L.; Gonzalez-Vinas, M.A.; Perez-Coello, M.S., Volatile composition and olfactory profile of pennyroyal (Mentha pulegium L.) plants, Flavour Fragr. J., 22, 2007, 114-118.) NIST Spectra nist ri
      1175 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 494906; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tonzibo, Z.F.; Coffy, A.A.; Chalachat, J.C.; N'guessan, Y.T., Chemical composition of essential oils of Hoslundia opposita Vahl. from Ivory Coast., Flavour Fragr. J., 21, 2006, 789-791.) NIST Spectra nist ri
      1135 (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: 2.5 K/min; Start T: 50 C; End T: 265 C; End time: 30 min; Start time: 1 min; CAS no: 494906; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Khalighi-Sigaroodi, F.; Hadijiakhoondi, A.; Shahverdi, A.R.; Mozaffarian, V.-A.; Shafiee, A., Chemical composition and antimicrobial activity of the essential oil of Ferulago Bernardii Tomk. and M.Pimen., DARU, 13(3), 2005, 100-104.) NIST Spectra nist ri
      1153 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 494906; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1146 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 494906; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Orav, A.; Kann, J., Determination of peppermint and orange aroma compounds in food and beverages, Proc. Est. Acad. Sci. Chem., 50(4), 2001, 217-225.) NIST Spectra nist ri
      1165.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 165 C; End time: 3 min; Start time: 1 min; CAS no: 494906; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Dimandja, J.-M.D.; Stanfill, S.B.; Grainger, J.; Patterson, D.G., Jr., Application of comprehensive two-dimensional gas chromatography (GC x GC) to the qualitative analysis of essential oils, J. Hi. Res. Chromatogr., 23(3), 2000, 208-214.) NIST Spectra nist ri
      1147 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; End time: 5 min; Start time: 5 min; CAS no: 494906; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oberhofer, B.; Nikiforov, A.; Buchbauer, G.; Jirovetz, L.; Bicchi, C., Investigation of the alteration of the composition of various essential oils used in aroma lamp applications, Flavour Fragr. J., 14, 1999, 293-299.) NIST Spectra nist ri
      1160.2 (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: 494906; 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
      1150 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; CAS no: 494906; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G 60-80mesh DMCS; Data type: Normal alkane RI; Authors: Swigar, A.A.; Silverstein, R.M., Monoterpenes, Aldrich Chemical Company, Milwaukee, WI, USA, 1981, 130., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 494906; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28.) NIST Spectra nist ri
      1155 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 494906; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274.) NIST Spectra nist ri
      1163 (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: 494906; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222., 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: 4 K/min; Start T: 40 C; End T: 240 C; CAS no: 494906; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sefidkon, F.; Jamzad, Z., Chemical composition of the essential oil of three Iranian Satureja species (S. mutica, S. macrantha and S. intermedia), Food Chem., 91, 2005, 1-4.) NIST Spectra nist ri
      1164 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 494906; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 494906; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 494906; Active phase: DB-5; Data type: Normal alkane RI; Authors: Vilaseca, A.; Guy, I.; Charles, B.; Guinaudeau, H.; de Arias, A.R.; Fournet, A., Chemical composition and insecticidal activity of Hedeoma mandoniana essential oils, J. Essent. Oil Res., 16, 2004, 380-383.) NIST Spectra nist ri
      1166 (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: 4 K/min; Start T: 60 C; End T: 220 C; CAS no: 494906; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Saeedi, M.; Akbarzadeh, M., Essential oil composition of Teucrium scordium L., Acta Pharm., 57, 2007, 499-504.) NIST Spectra nist ri
      1169 (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: 494906; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bozin, B.; Mimica-Dukic, N.; Simin, N.; Anackov, G., Characterization of the volatile composition of essential oils of some lamiaceae spices and the antimicrobial and antioxidant activities of the entire oils, J. Agric. Food Chem., 54, 2006, 1822-1828.) NIST Spectra nist ri
      1156 (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: 4 K/min; Start T: 40 C; End T: 250 C; CAS no: 494906; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yadegarinia, D.; Gachkar, L.; Rezaei, M.B.; Taghizadeh, M.; Astaneh, S.A.; Rasooli, I., Biochemical activities of Iranian Mentha piperita L. and Myrtus communis L. essential oils, Phytochemistry, 67, 2006, 1249-1255.) NIST Spectra nist ri
      1183 (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: 3 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 494906; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Vilaseca, A.; Guy, I.; Charles, B.; Guinaudeau, H.; de Arias, A.R.; Fournet, A., Chemical composition and insecticidal activity of Hedeoma mandoniana essential oils, J. Essent. Oil Res., 16, 2004, 380-383.) NIST Spectra nist ri
      1171 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; CAS no: 494906; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Edris, A.E.; Farrag, E.S., Antifungal activity of peppermint and sweet basil essential oils and their major aroma constituents on some plant pathogenic fungi from the vapor phase, Nahrung/Food, 47(2), 2003, 117-121.) NIST Spectra nist ri
      1487 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 494906; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Editorial paper, Solid Phase Microextraction (SPME) Application Guide, The Reporter Europe (Supelco), 16(5), 2005, 12-12.) NIST Spectra nist ri
      1503 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 494906; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Editorial paper, Solid Phase Microextraction (SPME) Application Guide, The Reporter Europe (Supelco), 16(5), 2005, 12-12.) NIST Spectra nist ri
      1490 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 494906; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1483 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 220 C; CAS no: 494906; Active phase: PEG-20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Orav, A.; Kann, J., Determination of peppermint and orange aroma compounds in food and beverages, Proc. Est. Acad. Sci. Chem., 50(4), 2001, 217-225.) NIST Spectra nist ri
      1502 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 240 C; CAS no: 494906; Active phase: Supelcowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Naf, R.; Velluz, A., Phenols and lactones in Italo-Mitcham peppermint oil Mentha * piperita L., Flavour Fragr. J., 13, 1998, 203-208.) NIST Spectra nist ri
      1497 (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: 60 C; End T: 240 C; End time: 10 min; Start time: 10 min; CAS no: 494906; Active phase: HP-Innowax FSC; Carrier gas: He; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Kirimer, N.; Duman, H., Composition of the essential oil of Micromeria dolichodontha P. H. Davis, Flavour Fragr. J., 12, 1997, 289-291.) NIST Spectra nist ri
      1460 (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: 80 C; End T: 200 C; CAS no: 494906; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274.) NIST Spectra nist ri
    • Retention Index (Linear):

      1165 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 45 C (6 min) ^ 3 C/min -> 111 0C ^ 2 C/min -> 160 C ^ 3 C/min -> 300 C (15 min); CAS no: 494906; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591., 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: 240 C; CAS no: 494906; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Cioni, P.L.; Morelli, I.; Bader, A., Essential oils of the aerial parts of three Salvia species from Jordan: Salvia lanigera, S. spinosa and S. syriaca, Food Chem., 100, 2007, 732-735., 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: 5 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 494906; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Emilio Tomei, P.; Manganelli, R.E.U.; Flamini, G.; Cioni, P.L.; Morelli, I., Composition of the essential oil of Mentha microphylla from the Gennargentu Mountains (Sardinia, Italy), J. Agric. Food Chem., 51, 2003, 3614-3617.) NIST Spectra nist ri
      1164 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 260 C; CAS no: 494906; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Azarpira, A.; Tabaei, S.M.H., Composition of the essential oil of Stachys setifera C.A. Mey ssp. iranica growing in Iran, Flavour Fragr. J., 18, 2003, 299-300.) NIST Spectra nist ri
      1163 (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: 380 C; CAS no: 494906; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Couladis, M.; Tsortanidou, V.; Francisco-Ortega, J.; Santos-Guerra, A.; Harvala, C., Composition of the essential oils of Argyranthemum species growing in the Canary Islands, Flavour Fragr. J., 16, 2001, 103-106.) NIST Spectra nist ri
      1487 (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: 45 C; End T: 250 C; Start time: 10 s; CAS no: 494906; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M., SUPELCO. Using SPME-GC-MS to characterize volatile components of honey as indicators of botanical origin, 2005., 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: 45 C; End T: 250 C; Start time: 10 s; CAS no: 494906; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M.; Bonaccorsi, I., SPME-GC-MS analysis of honey volatile components for the characterization of different floral origin, Am. Lab. Fairfield Conn., 33(15), 2001, 18-21.) NIST Spectra nist ri
      1478 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 300 C; End time: 20 min; Start time: 3 min; CAS no: 494906; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.425 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 210.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 75.6±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 550.09
ACD/KOC (pH 5.5): 3185.69
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 550.09
ACD/KOC (pH 7.4): 3185.69
Polar Surface Area: 13 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 155.3±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.333  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.01
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1198.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  0.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3287
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3453
   Biowin6 (MITI Non-Linear Model):   0.2191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0256
 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):  41.1 Pa (0.308 mm Hg)
  Log Koa (Koawin est  ): 3.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-008 
       Octanol/air (Koa) model:  7.93E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-006 
       Mackay model           :  5.84E-006 
       Octanol/air (Koa) model:  6.34E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.3140 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 4.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.51
      Log Koc:  1.985 

 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 = 2.380 (BCF = 240.1)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.0757 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.26  hours
    Half-Life from Model Lake :      116.5  hours   (4.855 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.15  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    17.65  percent
    Total to Air:               79.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.699           1.01         1000       
   Water     40.4            360          1000       
   Soil      53.8            720          1000       
   Sediment  5.14            3.24e+003    0          
     Persistence Time: 152 hr




                    

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