ChemSpider 2D Image | FARNESYL ACETONE | C18H30O

FARNESYL ACETONE

  • Molecular FormulaC18H30O
  • Average mass262.430 Da
  • Monoisotopic mass262.229675 Da
  • ChemSpider ID1361472
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-on [German] [ACD/IUPAC Name]
(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one [ACD/IUPAC Name]
(5E,9E)-6,10,14-Triméthyl-5,9,13-pentadécatrién-2-one [French] [ACD/IUPAC Name]
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
(5E,9E)-farnesyl acetone
1117-52-8 [RN]
2,6,10-Trimethyl-2,6,10-pentadecatrien-14-one
214-246-3 [EINECS]
5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl- [ACD/Index Name]
5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)- [ACD/Index Name]
More...

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

3S0G4N267H [DBID]
46195_FLUKA [DBID]
FEMA No. 3442 [DBID]
UNII:3S0G4N267H [DBID]
UNII-3S0G4N267H [DBID]
ZERO/001267 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1902 (estimated with error: 57) NIST Spectra mainlib_156075, mainlib_265749, replib_12701, replib_108926
      1927 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 20 K/min -> 70 0C ^ 9 K/min -> 280 0C; CAS no: 1117528; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Stojanovic, G.; Palic, R.; Alagic, S.; Zekovic, Z., Chemical composition and antimicrobial activity of the essential oil and CO2 extracts of semi-oriental tobacco, Otlja, Flavour Fragr. J., 15, 2000, 335-338., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C ^ 20 C/min -> 70 C ^ 9 C/min -> 280 C; CAS no: 1117528; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Palic, R.; Stojanovic, G.; Alagic, S.; Nikolic M.; Lepojevic, Z., Chemical composition and antimicrobial activity of the essential oil and CO2 extracts of the oriental tobacco, Prilep, Flavour Fragr. J., 17, 2002, 323-326.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1895 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 1117528; Active phase: Optima-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Brun, G.; Bessiere, J.-M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M., Volatile components of Catharanthus roseus (L.) G. Don (Apocynaceae), Flavour Fragr. J., 16, 2001, 116-119., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 1117528; Active phase: Optima-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de Beck, P.O.; Bessiere, J.M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M., Volatile constituents from leaves and wood of Leea guineensis G. Don (Leeaceae) from Cameroon, Flavour Fragr. J., 15, 2000, 182-185.) NIST Spectra nist ri
      1919 (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: 50 C; End T: 280 C; CAS no: 1117528; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, C.; Zeng, Y.; Wan, M.; Li, R.; Liang, Y.; Li, C.; Zeng, Z.; Chau, F.-T., Comparative analysis of essential oils from eight herbal medicines with pungent flavor and cool nature by GC-MS and chemometric resolution methods, J. Sep. Sci., 32, 2009, 660-670., 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: 5 K/min; Start T: 60 C; End T: 260 C; End time: 13 min; Start time: 2 min; CAS no: 1117528; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yayli, N.; Yasar, A.; Gulec, C.; Usta, A.; Kolayli, S.; Coskuncelebi, K.; Karaoglu, S., Composition and antimicrobial activity of essential oils from Centaurea sessilis and Centaurea armena, Phytochemistry, 66, 2005, 1741-1745.) NIST Spectra nist ri
      1933 (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: 50 C; End T: 240 C; CAS no: 1117528; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sarikurkcu, C.; Tepe, B.; Daferera, D.; Polissiou, M.; Harmandar, M., Studies on the anioxidant activity of the essential oil and methanol extract of Marrubium globosum subsp. globosum (lamiaceae) by three different chemical assays, Bioresource Technol., 99, 2008, 4239-4246.) NIST Spectra nist ri
      1911 (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: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 1117528; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F., Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device, Chromatographia, 65, 2007, 217-222., 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: 260 C; CAS no: 1117528; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ristic, M.; Krivokuca-Dokic, D.; Radanovic, D.; Nastovski, T., Etarsko ulje Arnica montata i Arnica chamissonis, Hem. Ind., 61(5), 2007, 272-277.) NIST Spectra nist ri
      1927 (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: 1117528; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ristic, M.; Krivokuca-Dokic, D.; Radanovic, D.; Nastovski, T., Etarsko ulje Arnica montata i Arnica chamissonis, Hem. Ind., 61(5), 2007, 272-277.) NIST Spectra nist ri
      1930 (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: 3 K/min; Start T: 100 C; End T: 280 C; Start time: 1 min; CAS no: 1117528; Active phase: PE-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pandey-Rai S.; Mallavarapu G.R.; Naqvi A.A.; Yadav A.; Rai S.K.; Srivastava S.; Singh D.; Mishra R.; Kumar S., Volatile components of leaves and flowers of periwinkle Catharanthus roseus (L.) G. Don from New Delhi, Flavour Fragr. J., 21, 2006, 427-430.) NIST Spectra nist ri
      1922.4 (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: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 1117528; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      2376 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 1117528; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F., Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device, Chromatographia, 65, 2007, 217-222., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 1117528; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      2384 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10 min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 1117528; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kirimer, N.; Tabanca, N.; Ozek, T.; Tumen, G.; Baser, K.H.C., Essential oils of annual Sideritis species growing in Turkey, Pharm. Biol., 38(2), 2000, 106-111., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min => 220C(10min)=> 1C/min =>240C; CAS no: 1117528; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Duman, H.; Kartal, M.; Altun, L.; Demirci, B.; Baser, K.H.C., The essential oil of Stachys laetivirens Kotschy & Boiss. ex Rech. fil., endemic in Turkey, Flavour Fragr. J., 20, 2005, 48-50., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min =>220C(10min) =>1C/min =>240C; CAS no: 1117528; Active phase: Innowax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Kurkcuoglu, M.; Aytac, Z., Composition of the essential oil of Salvia euphratica Montbret ex Bentham var. euphratica from Turkey, Flavour Fragr. J., 13, 1998, 63-64., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 1117528; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca N.; Demirci F.; Ozek T.; Tumen G.; Baser K.H.C., Composition and antimicrobial activity of the essential oil of Origanum x dolichosiphon P. H. Davis, Chem. Nat. Compd. (Engl. Transl.), 37(3), 2001, 238-241, In original 204-206., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min=>240C; CAS no: 1117528; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Kirimer, N.; Deliorman, D.; Ergun, F., Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey, J. Essent. Oil Res., 16, 2004, 305-307., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 1117528; Active phase: HP Innowax FSP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Baser, K.H.C.; Koca, F., Essential oils of Acinos troodi (Post) Leblebici subsp. vardaranus Leblebici and subsp. grandiflorus Hartvig & Strid, Flavour Fragr. J., 14, 1999, 50-54., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 1117528; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Baser, K.H.C.; Demirci, B.; Koca, F., The essential oil of Acinos alpinus (L.) Moench growing in Turkey, Flavour Fragr. J., 14, 1999, 55-59.) NIST Spectra nist ri
      2386 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C (10min) => 4C/min => 220C (10min) => 1C/min => 240C; CAS no: 1117528; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 18, 2003, 116-121., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) => 4C/min =>220C(10min) =>1C/min =>240C; CAS no: 1117528; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Erdemoglu, N.; Sener, B.; Demirci, B.; Baser, K.H.C., The glycosidically bound volatile compounds of Taxus baccata, Chem. Nat. Compd. (Engl. Transl.), 39(2), 2003, 195-198, In original 147-149., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 1117528; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sezik E.; Kocakulak E.; Baser K.H.C.; Ozek T., Composition of the essential oils of Juniperus oxycedrus subsp macrocarpa from Turkey, Chem. Nat. Compd. (Engl. Transl.), 41(3), 2005, 352-354.) NIST Spectra nist ri
      2364 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 2 0C/min -> 80 0C ^ 3 0C/min -> 100 0C ^ 4 0C/min -> 220 0C (30 min); CAS no: 1117528; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      2375 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 1117528; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      2381.6 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.5 mm; Column length: 60 m; Column type: Capillary; Description: 60C=>1C/min=>125C(5min)=>1C/min=>170C(5min)=>1C/min=>200C; CAS no: 1117528; Active phase: SP-1000; Carrier gas: He; Data type: Normal alkane RI; Authors: Weeks, W.W.; Seltmann, H., Effect of sucker control on the volatile compounds in flue-cured tobacco, J. Agric. Food Chem., 34(5), 1986, 899-904.) NIST Spectra nist ri
    • Retention Index (Linear):

      1915 (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: 260 C; CAS no: 1117528; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Banani, A., Volatile oil constituents of Haplophyllum tuberculatum (Forssk.) A. Juss. (Rutaceae) from Iran, J. Essent. Oil Res., 18, 2006, 355-356., 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: 1117528; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kukic J.; Petrovic S.; Pavlovic M.; Couladis M.; Tzakou O.; Niketic M., Composition of essential oil of Stachys alpina L. ssp dinarica Murb., Flavour Fragr. J., 21, 2006, 539-542.) NIST Spectra nist ri
      1918 (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: 280 C; Start time: 5 min; CAS no: 1117528; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karioti, A.; Skaltsa, H.; Demetzos, C.; Perdetzoglou, D.; Economakis, C.D.; Salem, A.B., Effect of nitrogen concentration of the nutrient solution on the volatile constituents of leaves of Salvia fruticosa Mill. in solution culture, J. Agric. Food Chem., 51, 2003, 6505-6508., 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: 280 C; Start time: 5 min; CAS no: 1117528; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 1104, 2006, 313-322.) NIST Spectra nist ri
      1919.8 (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: 80 C; End T: 300 C; CAS no: 1117528; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 82, 2006, 218-228.) NIST Spectra nist ri
      1914 (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: 280 C; Start time: 5 min; CAS no: 1117528; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Demetzos, C.; Lazari, D.; Sokovic, M., Essential oil analysis and antimicrobial activity of eight Stachys species from Greece, Phytochemistry, 64, 2003, 743-752., 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: 280 C; Start time: 5 min; CAS no: 1117528; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Grujic-Jovanovic, S.; Skaltsa, H.D.; Marin, P.; Sokovic, M., Composition and antibacterial activity of the essential oil of six Stachys species from Serbia, Flavour Fragr. J., 19, 2004, 139-144.) NIST Spectra nist ri
      1919 (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: 1117528; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fokialakis, N.; Melliou, E.; Magiatis, P.; Harvala, C.; Mitaku, S., Composition of the steam volatiles of six Euphorbia spp. from Greece, Flavour Fragr. J., 18, 2003, 39-42.) NIST Spectra nist ri
      2363 (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: 210 C; End time: 40 min; CAS no: 1117528; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mau, J.-L.; Ko, P.T.; Chyau, C.-C., Aroma characterization and antioxidant activity of supercritical carbon dioxide extracts from Terminalia catappa leaves, Food Res. Int., 36, 2003, 97-104.) 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: 372.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 140.4±8.9 °C
Index of Refraction: 1.474
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10665.64
ACD/KOC (pH 5.5): 26596.37
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10665.64
ACD/KOC (pH 7.4): 26596.37
Polar Surface Area: 17 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 303.0±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000608  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04178
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-003  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.025E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -0.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6294
   Biowin2 (Non-Linear Model)     :   0.2367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3662
   Biowin6 (MITI Non-Linear Model):   0.1888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0183
 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):  0.0811 Pa (0.000608 mm Hg)
  Log Koa (Koawin est  ): 7.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-005 
       Octanol/air (Koa) model:  7.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00133 
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.000565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.4455 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.476 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.304E+004
      Log Koc:  4.115 

 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 = 4.424 (BCF = 2.657e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.364  hours
    Half-Life from Model Lake :        238  hours   (9.916 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00309         0.174        1000       
   Water     2.41            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 2.82e+003 hr




                    

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