ChemSpider 2D Image | Myrcenol | C10H18O

Myrcenol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID10510

More details:






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

2-Methyl-6-methylen-7-octen-2-ol [German] [ACD/IUPAC Name]
2-Methyl-6-methylene-7-octen-2-ol [ACD/IUPAC Name]
2-Méthyl-6-méthylène-7-octén-2-ol [French] [ACD/IUPAC Name]
2-methyl-6-methylideneoct-7-en-2-ol
543-39-5 [RN]
7-Octen-2-ol, 2-methyl-6-methylene- [ACD/Index Name]
Myrcenol [Wiki]
[543-39-5]
208-843-8 [EINECS]
2-methyl-6-methylene-oct-7-en-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1744474 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1064 (estimated with error: 41) NIST Spectra mainlib_150759, replib_297845, replib_21627, replib_21628, replib_5116
      1090 (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: 4 K/min; Start T: 70 C; End T: 240 C; CAS no: 543395; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Sanz, J., Essential oil composition of Schizogyne glaberrima DC, a species endemic to the Canary Islands, Flavour Fragr. J., 17, 2002, 13-14.) NIST Spectra nist ri
      1084 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 543395; Active phase: Apiezon L; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
      1631 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 543395; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1079 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 543395; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lis, A.; Milczarek, J., Chemical composition of the essential oils from fruits, leaves and flowers of Phellodendron sachalinense (Fr. Schmidt) Sarg., Flavour Fragr. J., 21, 2006, 683-686.) NIST Spectra nist ri
      1076 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 543395; Active phase: RTX-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lis, A.; Boczek, E.; Gora, J., Chemical composition of the essential oils from fruits, leaves and flowers of the Amur cork tree (Phellodendron amurense Rupr.), Flavour Fragr. J., 19, 2004, 549-553.) NIST Spectra nist ri
      1103 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 543395; Active phase: SE-30+Igepal; Data type: Normal alkane RI; Authors: Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.), in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418., 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: 543395; Active phase: RSL-200; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Stoyanova, A.; Georgiev, E.V.; Damianova, S.T., Composition, quality control and antimicrobial activity of the essential oil of cumin (Cuminum cyminumL.) seeds from Bulgaria that had been stored for up to 36 years, Int. J. Food Sci. Technol., 40(3), 2005, 305-310., 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: 6 K/min; Start T: 40 C; End T: 250 C; CAS no: 543395; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Puschmann, C.; Stojanova, A.; Metodiev, S.; Buchbauer, G., Analysis of the essential oil volatiles of Douglas fir (Pseudotsuga menziesii) from Bulgaria, Flavour Fragr. J., 15, 2000, 434-437., 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: 2.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 543395; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 543395; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 543395; 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
      1111 (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: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 543395; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68.) NIST Spectra nist ri
      1105 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 543395; 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
      1104 (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: 2.5 K/min; Start T: 70 C; End T: 270 C; Start time: 5 min; CAS no: 543395; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tirado, C.B.; Stashenko, E.E.; Combariza, M.Y.; Martinez, J.R., Comparative study of Colombian citrus oils by high-resolution gas chromatography and gas chromatography-mass spectrometry, J. Chromatogr. A, 697, 1995, 501-513.) NIST Spectra nist ri
      1123 (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: 30 K/min; Start T: 60 C; End T: 210 C; Start time: 3 min; CAS no: 543395; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ghasemi, E.; Yamini, Y.; Bahramifar, N.; Sefidkon, F., Comparative analysis of the oil and supercritical CO2 extract of Artemisia sieberi, J. Food Eng., 79, 2007, 306-311.) NIST Spectra nist ri
      1126 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.35 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 45 C; End T: 220 C; CAS no: 543395; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Georgilopoulos, D.N.; Gallois, A.N., Flavour compounds of a commercial concentrated blackberry juice, Food Chem., 28, 1988, 141-148.) NIST Spectra nist ri
      1622 (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: 230 C; End time: 100 min; Start time: 5 min; CAS no: 543395; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri
      1581 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 543395; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tirado, C.B.; Stashenko, E.E.; Combariza, M.Y.; Martinez, J.R., Comparative study of Colombian citrus oils by high-resolution gas chromatography and gas chromatography-mass spectrometry, J. Chromatogr. A, 697, 1995, 501-513., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 543395; 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
      1585 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 543395; Active phase: Carbowax; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 543395; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.), in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 215 C; CAS no: 543395; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kasali, A.A.; Oyedeji, A.O.; Ashilokun, A.O., Volatile leaf oil constituents of Cymbopogon citratus (DC) Stapf, Flavour Fragr. J., 16, 2001, 377-378., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 543395; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 543395; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 543395; 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
      1584 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 180 C; Start time: 5 min; CAS no: 543395; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 543395; Active phase: Stabilwax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Ngassoum, M.B.; Parmentier, M., Chemical composition and olfactory characterization of essential oils of fruits and seeds of African pear (Dacryodes edulis (G. Don) H. J. Lam) from Cameroon, Flavour Fragr. J., 20, 2005, 215-218.) NIST Spectra nist ri
      1620 (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: 543395; 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
      1586 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 180 C; CAS no: 543395; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Engel, K.-H.; Tressl, R., Formation of aroma components from nonvolatile precursors in passion fruit, J. Agric. Food Chem., 31, 1983, 998-1002.) NIST Spectra nist ri
      1582 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 543395; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.), in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418.) NIST Spectra nist ri
    • Retention Index (Linear):

      1097 (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 K/min; Start T: 60 C; End T: 280 C; End time: 40 min; Start time: 10 min; CAS no: 543395; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 50, 2002, 5146-5148.) NIST Spectra nist ri
      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 543395; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri
      1099 (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; CAS no: 543395; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Sumathykutty, M.A.; Rao, J.M.; Padmakumari, K.P.; Narayanan, C.S., Essential oil constituents of some Piper species, Flavour Fragr. J., 14, 1999, 279-282.) NIST Spectra nist ri
      1089 (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: 5 K/min; Start T: 60 C; End T: 260 C; CAS no: 543395; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Linear RI; Authors: Weyerstahl, P.; Marschall, H.; Wahlburg, H.-C.; Christiansen, C.; Rustaiyan, A.; Mirdjalili, F., Constituents of the essential oil of Pulicaria gnaphalodes (Vent.) Boiss. from Iran, Flavour Fragr. J., 14, 1999, 121-130.) NIST Spectra nist ri
      1093 (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: 4 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; CAS no: 543395; Active phase: SPB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chen, S.-H.; Huang, T.-C.; Ho, C.-T.; Tsai, P.-J., Extraction, analysis, and study on the volatiles in roselle tea, J. Agric. Food Chem., 46(3), 1998, 1101-1105.) NIST Spectra nist ri
      1104 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; CAS no: 543395; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Piry, J.; Pribela, A.; Durcanska, J.; Farkas, P., Fractionation of volatiles from blackcurrant (Ribes nigrum L.) by different extractive methods, Food Chem., 54, 1995, 73-77.) NIST Spectra nist ri
      1091 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 543395; Active phase: RSL-200; Carrier gas: H2; Phase thickness: .25 um; Data type: Linear RI; Authors: Ngassoum, M.B.; Ousmaila, H.; Ngamo, L.T.; Maponmetsem, P.M.; Jirovetz, L.; Buchbauer, G., Aroma compounds of essential oils of two varieties of the spice plant Ocimum canum Sims from northern Cameroon, J. Food Comp. Anal., 17, 2004, 197-204.) NIST Spectra nist ri
      1117 (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: 3 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 543395; Active phase: Ultra-2; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Ceva-Antunes, P.M.N.; Bizzo, H.R.; Alves, S.M.; Antunes, O.A.C., Analysis of volatile compounds of tapereba (Spondias mombin L.) and Caja (Spondias mombin L.) by simultaneous distillation and extraction (SDE) and solid phase microextraction (SPME), J. Agric. Food Chem., 51, 2003, 1387-1392.) NIST Spectra nist ri
      1118 (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: 250 C; End time: 20 min; Start time: 2 min; CAS no: 543395; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 18, 2003, 271-274.) NIST Spectra nist ri
      1137 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (5min) => 40C/min => 40C (2min) =>10C/min => 280C; CAS no: 543395; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Elmore, J.S.; Erbahadir, M.A.; Mottram, D.S., Comparison of dynamic headspace concentration on Tenax with solid phase microextraction for the analysis of aroma volatiles, J. Agric. Food Chem., 45, 1997, 2638-2641.) NIST Spectra nist ri
      1581 (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: 543395; 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: 543395; 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
      1604 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =>20C/min =>70C =>4C/min=> 240C; CAS no: 543395; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 52, 2004, 5670-5676.) NIST Spectra nist ri
      1618 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 543395; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri
      1625 (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: 543395; 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
      1584 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 170 C; End time: 20 min; Start time: 2 min; CAS no: 543395; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Piry, J.; Pribela, A.; Durcanska, J.; Farkas, P., Fractionation of volatiles from blackcurrant (Ribes nigrum L.) by different extractive methods, Food Chem., 54, 1995, 73-77.) 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: 224.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.6±6.0 kJ/mol
Flash Point: 84.8±17.8 °C
Index of Refraction: 1.455
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.04
ACD/KOC (pH 5.5): 706.18
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.04
ACD/KOC (pH 7.4): 706.18
Polar Surface Area: 20 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 181.1±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0914  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  260.9
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-005  atm-m3/mole
   Group Method:   5.11E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.110E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -2.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5009
   Biowin6 (MITI Non-Linear Model):   0.4854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0531
 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):  10.9 Pa (0.0818 mm Hg)
  Log Koa (Koawin est  ): 6.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-007 
       Octanol/air (Koa) model:  5.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.94E-006 
       Mackay model           :  2.2E-005 
       Octanol/air (Koa) model:  4.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1010 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.400000 E-17 cm3/molecule-sec
      Half-Life =     0.819 Days (at 7E11 mol/cm3)
      Half-Life =     19.646 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.78
      Log Koc:  1.739 

 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 = 1.964 (BCF = 92.07)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.17  hours   (1.09 days)
    Half-Life from Model Lake :      389.6  hours   (16.23 days)

 Removal In Wastewater Treatment:
    Total removal:              13.46  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.89  percent
    Total to Air:                1.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.108           2.03         1000       
   Water     16.5            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  1.09            8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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