ChemSpider 2D Image | perillene | C10H14O

perillene

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID61612

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3-(4-Methyl-3-penten-1-yl)furan [ACD/IUPAC Name]
3-(4-Methyl-3-penten-1-yl)furan [German] [ACD/IUPAC Name]
3-(4-Méthyl-3-pentén-1-yl)furane [French] [ACD/IUPAC Name]
3-(4-Methyl-3-pentenyl)furan
3-(4-Methylpent-3-en-1-yl)furan
539-52-6 [RN]
Furan, 3-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
perillene
3-(4-Methyl-3-pentenyl)-furan
3-(4-methylpent-3-enyl)furan
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour. ChEBI CHEBI:74039
  • Gas Chromatography
    • Retention Index (Kovats):

      1125 (estimated with error: 68) NIST Spectra mainlib_4651
      1099 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 539526; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 975-989., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 539526; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1091 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 539526; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132.) NIST Spectra nist ri
      1089 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 3 0C/min -> 100 0C ^ 2.7 0C/min -> 140 0C ^ 2.4 0C/min -> 180 0C ^ 6 0C/min -> 250 0C; CAS no: 539526; Active phase: CP-Sil; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Proffit, M., Mediation chimique et structuration des communautes d'hymenopteres parasites du mutualisme figuier / pollinisateur (These pour obtenir le grade de Docteur de l'Universite Montpellier II) (Dissertation), 2007., 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: 539526; 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
      1111 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 3 0C/min -> 100 0C ^ 2.7 0C/min -> 140 0C ^ 2.4 0C/min -> 180 0C ^ 6 0C/min -> 250 0C; CAS no: 539526; Active phase: CP-Sil; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Proffit, M., Mediation chimique et structuration des communautes d'hymenopteres parasites du mutualisme figuier / pollinisateur (These pour obtenir le grade de Docteur de l'Universite Montpellier II) (Dissertation), 2007.) NIST Spectra nist ri
      1115 (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(3 min) ^ 3 0C/min -> 100 0C ^ 2.7 0C/min -> 140 0C ^ 2.4 0C/min -> 180 0C ^ 6 0C/min -> 260 0C; CAS no: 539526; Active phase: CP-Sil 8CB-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Profitt, M.; Schatz, B.; Bessiere, J.-M.; Chen, C.; Soler, C.; Hossaert-McKey, M., Signalling receptivity: comparison of the emission of volatile compounds by figs of Ficus hispida before, during and after the phase of receptivity to pollinators, Symbiosis, 45, 2008, 1-10., Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 3 0C/min -> 100 0C ^ 2.7 0C/min -> 140 0C ^ 2.4 0C/min -> 180 0C ^ 6 0C/min -> 250 0C; CAS no: 539526; Active phase: CP-Sil; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Proffit, M., Mediation chimique et structuration des communautes d'hymenopteres parasites du mutualisme figuier / pollinisateur (These pour obtenir le grade de Docteur de l'Universite Montpellier II) (Dissertation), 2007., 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: 3 K/min; Start T: 60 C; End T: 220 C; End time: 22 min; Start time: 5 min; CAS no: 539526; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bailac, P.N.; Dellacasa, A.D.; Bernasconi, H.O.; Firpo, N.H.; Ponzi, M.I., Composicion del aceite esencial y actividad antimicrobiana de eupatorium patens, Bol. Soc. Chil. Quim., 45, 2000, 207-211.) NIST Spectra nist ri
      1088 (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: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 539526; Active phase: RTX-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kalemba, D.; Thiem, B., Constituents of the essential oils of four micropropagated Solidago species, Flavour Fragr. J., 19, 2004, 40-43.) NIST Spectra nist ri
      1097 (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: 45 C; End T: 250 C; End time: 5 min; Start time: 3 min; CAS no: 539526; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Porto, C.Da.; Decorti, D.; Kikic, I., Flavour compounds of Lavandula angustifolia L. to use in food manufacturing: comparison of three different extraction methods, Food Chem., 112, 2009, 1072-1078., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 180 C; Start time: 3 min; CAS no: 539526; Active phase: BP-1; Data type: Normal alkane RI; Authors: Wyllie, S.G.; Brophy, J.J.; Sarafis, V.; Hobbs, M., Volatile Components of the Fruit of Pistacia Lentiscus, J. Food. Sci., 55(5), 1990, 1325-1326., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 539526; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 539526; 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
      1119 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 539526; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Santos, P.R.; Moreira, D.L.; Guimaraes, E.F.; Kaplan, M.A.C., Essential oil analysis of 10 piperaceae species from the Brazilian Atlantic forest, Phytochemistry, 58, 2001, 547-551.) NIST Spectra nist ri
      1110 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -80 C (20 min; during thermal desorption) 50-200 C at 4 C/min 200-320 C at 10 C/min; CAS no: 539526; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miller, R.L.; Bills, D.D.; Buttery, R.G., Volatile components from Barlett and Bradford pear leaves, J. Agric. Food Chem., 37(6), 1989, 1476-1479.) NIST Spectra nist ri
      1104 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 225 C; Start time: 1 min; CAS no: 539526; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R., Comparison of headspace volatiles from winged beans and soybeans, J. Agric. Food Chem., 32, 1984, 1011-1015.) NIST Spectra nist ri
      1114 (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 ^ m6 0C/min -> 140 0C ^ 5 0C/min -> 160 0C (1 min) ^ 10 0C/min -> 200 0C; CAS no: 539526; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Courtois, E.A.; Paine, C.E.; Blandinieres, P.-A.; Stien, D.; Bessiere, J.-M.; Houel, E.; Baraloto, C.; Chave, J., Diversity of the volatile organic compounds emitted by 55 species of tropical trees: a survey in French Guiana, J. Chem. Ecol., 35, 2009, 1349-1362., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-rise program; CAS no: 539526; Active phase: CP-Sil 8 CB; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Di Giusto, B.; Bessiere, J.-M.; Gueroult, M.; Lim, L.B.L.; Marshall, D.J.; Hossaert-McKey, M.; Gaume, L., Flower-scent mimicry masks a deadly trap in the carnivorous plant Nepenthes raffesiana, J. Ecology, 98, 2010, 845-856.) NIST Spectra nist ri
      1102 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 75C(4min) =>5C/min =>135C =>1C/min =>220C =>10C/min =>280C; CAS no: 539526; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Duschatzky, C.B.; Almeida, N.V.; Possetto, M.; Michis, F.; Scappini, E.; Lampasona, M.P.; Shuff, C., Essential oil composition of Heterothalamus alienus (Spreng.) Kuntze (Romerillo) from Argentina. Effect of harvesting period on the essential oil composition, Flavour Fragr. J., 22, 2007, 39-41., 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: 539526; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Porto, C.Da.; Decorti, D.; Kikic, I., Flavour compounds of Lavandula angustifolia L. to use in food manufacturing: comparison of three different extraction methods, Food Chem., 112, 2009, 1072-1078.) NIST Spectra nist ri
      1126 (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: 539526; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Porto, C.Da.; Decorti, D.; Kikic, I., Flavour compounds of Lavandula angustifolia L. to use in food manufacturing: comparison of three different extraction methods, Food Chem., 112, 2009, 1072-1078.) NIST Spectra nist ri
      1101 (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: 539526; 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: 30 m; Column type: Capillary; CAS no: 539526; Active phase: HP-5; Data type: Normal alkane RI; Authors: Riahi, S.; Pourbasheer, E.; Ganjali, M.R.; Norouzi, P., Investigation of different linear and non-linear chemometric methods for modeling of retention index of essential oil components: Concerns to support vector mashine, J. Hazard. Mat., 166, 2009, 853-859., 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: 2 K/min; Start T: 70 C; End T: 210 C; End time: 60 min; CAS no: 539526; Active phase: HP-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Mookdasanit, J.; Tamura, H.; Yoshizawa T.; Tokunaga T.; Nakanishi, K., Trace Volatile Compounds in Essential Oil of Citrus Sudachi by Means of Modified Solvent Extraction Method, Food Sci Technol. Res., 9(1), 2003, 54-61., 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: 60 C; End T: 240 C; End time: 20 min; CAS no: 539526; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Doneanu, C.; Anitescu, G., Supercritical carbon dioxide extraction of Angelica archangelica L. root oil, J. Supercrit. Fluids, 12, 1998, 59-67.) NIST Spectra nist ri
      1093 (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(3min) =>3C/min =>100C =>2.7C/min =>140C =>2.4C/min =>180C =>6C/min =>250C; CAS no: 539526; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Meekijjaroenroj, A.; Bessiere, J.-M.; Anstett, M.-C., Chemistry of floral scents in four Licuala species (Arecaceae), Flavour Fragr. J., 22, 2007, 300-310.) NIST Spectra nist ri
      1073 (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: 300 C; CAS no: 539526; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moreno, P.R.H.; Lima, M.E.L.; Sobral, M.; Young, M.C.M.; Cordeiro, I.; Apel, M.A.A.; Limberger, R.P.; Henriques, A.T., Essential oil composition of fruit colour varieties of Eugenia brasiliensis Lam., Sci. Agr.; (Piracicaba Praz.), 64(4), 2007, 428-432.) NIST Spectra nist ri
      1099 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(1min) =>3.5C/min =>180C =>20C/min => 280C(2min); CAS no: 539526; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Koutsoudaki, C.; Krsek, M.; Rodger, A., Chemical composition and antibacterial activity of the essential oil and the gum of pistacia lentiscus Var. chia, J. Agric. Food Chem., 53, 2005, 7681-7685., 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; End time: 40 min; Start time: 10 min; CAS no: 539526; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 51, 2003, 3836-3839.) NIST Spectra nist ri
      1129 (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: 40 C; End T: 210 C; End time: 33 min; Start time: 2 min; CAS no: 539526; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lopez Arze, J.B.; Collin, G.; Garneau, F.-X.; Jean, F.-I.; Gagnon, H., Essential oils from Bolivia. II. Asteraceae: Ophryosporus heptanthus (Wedd.) H. Rob. et King, J. Essent. Oil Res., 16, 2004, 374-376.) NIST Spectra nist ri
      1083 (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; End time: 30 min; CAS no: 539526; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Porcedda, S.; Caredda, A.; de Gioannis, B.; Vargiu, L.; la Colla, P., Extraction of Juniperus oxycedrus ssp. Oxycedrus essential oil by supercritical carbon dioxide: influence of some process parameters and biological activity, Flavour Fragr. J., 18, 2003, 390-397.) NIST Spectra nist ri
      1100 (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: 539526; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.L.; Luz, A.I.R.; da Silva, J.D., Essential oils composition of Eupatorium species growing wild in the Amazon, Biochem. Syst. Ecol., 30, 2002, 1071-1077.) NIST Spectra nist ri
      1429 (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) ^ 1 0C/min -> 220 0C (10 min) ^ 1 0C/min -> 240 0C; CAS no: 539526; Active phase: Innowax FSC; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Benirci, B.; Baser, K.H.C., Micromorphology of glandular trichomes of Nepeta congesta Fisch. & Mey. var. congesta (LAmiaceae) and chemical analysis of the essential oils, South African J. Botany, 73, 2007, 29-34., 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) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 539526; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Kirimer, N.; Satil, F.; Tumen, G., The essential oils of Thymus migricus and T. fedtschenkoi var. handelii from Turkey, Flavour Fragr. J., 17, 2002, 41-45., 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) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 539526; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Demirci, B.; Duman, H., Composition of the essential oil of Glaucosciadium cordifolium (Boiss.) Burtt et Davis from Turkey, Flavour Fragr. J., 15, 2000, 45-46., 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: 539526; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kurkcuoglu, M.; Husnu Can Baser, K.; Iscan, G.; Malyer, H.; Kaynak, G., Composition and anticandidal activity of the essential oil of Chaerophyllum byzantinum Boiss., Flavour Fragr. J., 21, 2006, 115-117., 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: 539526; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Erdurak, C.S.; Coskun, M.; Demirci, B.; Baser, K.H.C., Composition of the essential oil of fruits and roots of Ferulago isaurica Pesmen and F. syriaca Boiss. (Umbelliferae) from Turkey, Flavour Fragr. J., 21, 2006, 118-121., 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: 539526; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kirimer N.; Tabanea N.; Demirci B.; Baser K.H.C.; Duman H.; Aytac Z., The essential oil of a new Sideritis species: Sideritis ozturkii Aytac and Aksoy, Chem. Nat. Compd. (Engl. Transl.), 37(3), 2001, 234-237., 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: 539526; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kivcak, B.; Akay, S.; Demirci, B.; Baser, K.H.C., Chemical composition of essential oils from leaves and twigs of Pistacia lentiscus, Pistacia lentiscus var. chia, and Pistacia terebinthus from Turkey, Pharm. Biol, 42(4-5), 2004, 360-366., 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: 539526; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci B.; Baser K.H.C.; Tabanca N.; Wedge D.E., Characterization of volatile constituents of Haplopappus greenei and studies on the antifungal activity against phytopathogens, J. Agric. Food Chem., 54, 2006, 3146-3150., 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: 539526; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viljoen, A.M.; Subramoney, S.; van Vuuren, S.F.; Baser, K.H.C.; Demirci, B., The composition, geographical variation and antimicrobial activity of Lippia javanica (Verbenaceae) leaf essential oils, J. Ethnopharmacol., 96, 2005, 271-277., 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: 539526; Active phase: HP Innowax FSP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Donmez, A.A., Composition of the essential oil of Perilla frutescens (L.) britton from Turkey, Flavour Fragr. J., 18, 2003, 122-123., 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: 539526; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Demirci, B.; Baser, K.H.C., The essential oil of Seseli tortuosum L. growing in Turkey, Flavour Fragr. J., 18, 2003, 159-161., 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: 539526; Active phase: HP-Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Kirimer, N.; Can Baser, K.H., The composition of essential oils from two varieties of Sideritis erythrantha var. erythrantha and var. cedretorum, Turk. J. Chem., 25, 2001, 201-208., 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: 220 C; End time: 10 min; Start time: 10 min; CAS no: 539526; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora, in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385.) NIST Spectra nist ri
      1431 (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: 539526; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Njoroge, S.M.; Koaze, H.; Karanja, P.N.; Sawamura, M., Essential oil constituents of three varieties of Kenyan sweet oranges (Citrus sinensis), Flavour Fragr. J., 20, 2005, 80-85.) NIST Spectra nist ri
      1405 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 539526; 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
      1421 (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: 210 C; End time: 60 min; CAS no: 539526; Active phase: DB-Wax; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Mookdasanit, J.; Tamura, H.; Yoshizawa T.; Tokunaga T.; Nakanishi, K., Trace Volatile Compounds in Essential Oil of Citrus Sudachi by Means of Modified Solvent Extraction Method, Food Sci Technol. Res., 9(1), 2003, 54-61.) NIST Spectra nist ri
      1409 (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: 60 C; End T: 220 C; CAS no: 539526; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri
      1415 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 45 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; Start time: 5 min; CAS no: 539526; Active phase: Carbowax 20M; Carrier gas: Hydrogen; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Kollmannsberger, H.; Nitz, S.; Drawert, F., UBer die Aromastoffzusammensetzung von Hochdruckextrakten. I. Pfeffer (Piper nigrum, Var. muntok), Z. Lebensm. Unters Forsch., 194, 1992, 545-551.) NIST Spectra nist ri
      1410 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; CAS no: 539526; Active phase: CP-Wax 52CB; Data type: Normal alkane RI; Authors: Vernin, G., Volatile constituents of the essential oil of Santolina chamaecyparissus L., J. Essent. Oil Res., 3, 1991, 49-53.) NIST Spectra nist ri
    • Retention Index (Linear):

      1086 (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: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 6 min; CAS no: 539526; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4.) NIST Spectra nist ri
      1109 (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: 3 K/min; Start T: 70 C; End T: 200 C; CAS no: 539526; Active phase: HP-101; Carrier gas: N2; Data type: Linear RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds isolated from edible Korean chamchwi (Aster scaber Thunb), J. Agric. Food Chem., 41(10), 1993, 1693-1697.) NIST Spectra nist ri
      1101 (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: 50 C; End T: 250 C; Start time: 2 min; CAS no: 539526; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Su, Y.C.; Ho, C.L.; Wang, E.I.C., Analysis of leaf essential oils from the indigenous five conifers of Taiwan, Flavour Fragr. J., 21, 2006, 447-452.) NIST Spectra nist ri
      1100 (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: 539526; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bader, A.; Caponi, C.; Cioni, P.L.; Flamini, G.; Morelli, I., Acorenone in the essential oil of flowering aerial parts of Seseli tortuosum L., Flavour Fragr. J., 18, 2003, 57-58.) NIST Spectra nist ri
      1099 (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: 45 C; End T: 250 C; Start time: 6 min; CAS no: 539526; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.; Mondello, L.; Marriott, P.; Dugo, G., Characterisation of lavender essential oils by using gas chromatography-mass spectrometry with correlation of linear retention indices and comparison with comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 970, 2002, 225-234., 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: 539526; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Macchioni, F.; Cioni, P.L.; Flamini, G.; Morelli, I.; Maccioni, S.; Ansaldi, M., Chemical composition of essential oils from needles, branches and cones of Pinus pinea, P. halepensis, P. pinaster and P. nigra from central Italy, Flavour Fragr. J., 18, 2003, 139-143.) NIST Spectra nist ri
      1102 (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: 45 C; End T: 250 C; Start time: 6 min; CAS no: 539526; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.; Mondello, L.; Marriott, P.; Dugo, G., Characterisation of lavender essential oils by using gas chromatography-mass spectrometry with correlation of linear retention indices and comparison with comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 970, 2002, 225-234.) NIST Spectra nist ri
      1431 (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: 539526; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Njoroge, S.M.; Koaze, H.; Karanja, P.N.; Sawamura, M., Volatile Constituents of Redblush Grapefruit ( Citrus paradisi) and Pummelo ( Citrus grandis) Peel Essential Oils from Kenya, J. Agric. Food Chem., 53, 2005, 9790-9794.) 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: 185.5±9.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 55.9±5.6 °C
Index of Refraction: 1.478
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 669.32
ACD/KOC (pH 5.5): 3665.97
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 669.32
ACD/KOC (pH 7.4): 3665.97
Polar Surface Area: 13 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 164.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.738  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  185.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.35
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.539E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  0.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7307
   Biowin2 (Non-Linear Model)     :   0.8104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2906
   Biowin6 (MITI Non-Linear Model):   0.2538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2213
 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):  89.6 Pa (0.672 mm Hg)
  Log Koa (Koawin est  ): 4.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-008 
       Octanol/air (Koa) model:  3.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-006 
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  3.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.1060 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.94E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2723
      Log Koc:  3.435 

 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 = 2.539 (BCF = 346.1)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.0254 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.279  hours
    Half-Life from Model Lake :      116.7  hours   (4.863 days)

 Removal In Wastewater Treatment:
    Total removal:              92.71  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    25.55  percent
    Total to Air:               67.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           0.434        1000       
   Water     21.9            360          1000       
   Soil      73.6            720          1000       
   Sediment  4.41            3.24e+003    0          
     Persistence Time: 281 hr




                    

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