ChemSpider 2D Image | Terpinene 4-acetate | C12H20O2

Terpinene 4-acetate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID19717

More details:






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

1-Isopropyl-4-methyl-3-cyclohexen-1-yl acetate [ACD/IUPAC Name]
1-Isopropyl-4-methyl-3-cyclohexen-1-yl-acetat [German] [ACD/IUPAC Name]
1-Isopropyl-4-methylcyclohex-3-en-1-yl acetate
225-395-9 [EINECS]
3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, acetate [ACD/Index Name]
4821-04-9 [RN]
4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl acetate
Acétate de 1-isopropyl-4-méthyl-3-cyclohexén-1-yle [French] [ACD/IUPAC Name]
p-Menth-1-en-4-ol, acetate
Terpinen-4-ol acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

302N85584M [DBID]
UNII:302N85584M [DBID]
6N2WP2RF7V [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1327 (estimated with error: 47) NIST Spectra mainlib_77579, replib_8648
      1302 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; CAS no: 4821049; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Fiorini, C.; Fouraste, I.; David, B.; Bessiere, J.M., Composition of the flower, leaf, and stem essential oils from Laurus nobilis L., Flavour Fragr. J., 12, 1997, 91-93.) NIST Spectra nist ri
      1300 (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: 4821049; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P.; Nguyen, S., Infra-specific variation in Juniperus deppeana and F. Sperryi in the Davis Mountains of Texas: variation in leaf essential oils and random amplified polymorphic DNAS (RAPDS), Phytologia, 87(2), 2005, 96-108.) NIST Spectra nist ri
      1265 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 4821049; Active phase: Apiezon L; Carrier gas: N2; Substrate: Embacel; Data type: Kovats RI; Authors: ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 236, 1968, 215-227.) NIST Spectra nist ri
      1640 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 4821049; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Embacel; Data type: Kovats RI; Authors: ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 236, 1968, 215-227.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1274 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 265 C; End time: 20 min; Start time: 1 min; CAS no: 4821049; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Iranshahi, M.; Amin, G.; Sourmaghi, M.S.; Shafiee, A.; Hadjiakhoondi, A., Sulphur-containing compounds in the essential oil of the root of Ferula persica Willd. var. persica, Flavour Fragr. J., 21, 2006, 260-261.) NIST Spectra nist ri
      1321 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 3 0C/min -> 75 0C ^ 4 0C/min -> 115 0C ^ 6 0C/min -> 312 0C; CAS no: 4821049; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hafez, S.S.; Abdel-Salam, H.A., chemical composition and antimicrobial activity of the volatile constituents of thuja occidentalis L. growing in Egipt, Alexandria J. Pharm. Sci., 18(1), 2004, 41-47., 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: 95 C; End T: 240 C; CAS no: 4821049; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul J.; Perez-Alonso M.J.; Velasco-Negueruela A.; Ballesteros M.T.; Sanz J., Essential oil composition of Sideritis hirsuta L. from Guadalajara Province, Spain, Flavour Fragr. J., 21, 2006, 410-415.) NIST Spectra nist ri
      1338 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 4821049; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cegiela-Carlioz, P.; Bessiere, J.-M.; David, B.; Mariotte, A.-M.; Gibbons, S.; Dijoux-Franca, M.-G., Modulation of multi-drug resistance (MDR) in Staphylococcus aureus by Osha (Ligusticum porteri L., Apiaceae) essential oil compounds, Flavour Fragr. J., 20, 2005, 671-675.) NIST Spectra nist ri
      1290 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4821049; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of essential Oils for their Gas Chromatographic and Chromato-Mass-Spectral Identification. Acetates of Terpene Alcohols, Rastitelnye Resursy (Plant Resources), 35(1), 1999, 30-37, In original 30-37., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4821049; 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
      1281 (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: 4821049; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Shafi, M.P.; Leela, N.K., Analysis of the essential oils of the leaves, stems, rhizomes and roots of the medicinal plant Alpinia galanga from southern India, Acta Pharm. Hung., 53, 2003, 73-81., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 5 min; CAS no: 4821049; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sefidkon, F.; Jalili, A.; Mirhaji, T., Essential oil composition of three Artemisia spp. from Iran, Flavour Fragr. J., 17, 2002, 150-152.) NIST Spectra nist ri
      1270 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; End time: 5 min; Start time: 5 min; CAS no: 4821049; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oberhofer, B.; Nikiforov, A.; Buchbauer, G.; Jirovetz, L.; Bicchi, C., Investigation of the alteration of the composition of various essential oils used in aroma lamp applications, Flavour Fragr. J., 14, 1999, 293-299.) NIST Spectra nist ri
      1282 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; CAS no: 4821049; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G 60-80mesh DMCS; Data type: Normal alkane RI; Authors: Swigar, A.A.; Silverstein, R.M., Monoterpenes, Aldrich Chemical Company, Milwaukee, WI, USA, 1981, 130., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 4821049; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 3 min; CAS no: 4821049; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Aghel, N.; Yamini, Y.; Hadjiakhoondi, A.; Pourmortazavi, S.M., Supercritical carbon dioxide extraction of Mentha pulegium L. essential oil, Talanta, 62, 2004, 407-411.) NIST Spectra nist ri
      1301 (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: 4821049; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pintore G.; Chessa M.; Manconi P.; Zanetti S.; Deriu A.; Tirillini B., Chemical composition and antimicrobial activities of essential oil of stachys glutinosa L. from Sardinia, Natural Product Communications, 1(12), 2006, 1133-1136., 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: 4 K/min; Start T: 40 C; End T: 240 C; Start time: 4 min; CAS no: 4821049; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhannan, Y.; Shiqiong, L.; Quancai, P.; Chao, Z.; Zhengwen, Y., GC-MS analysis of the essential oil of Coral Ginger (Zingiber corallinum Hance) rhizome obtained by supercritical fluid extraction and steam distillation extraction, Chromatographia, 69(7/8), 2009, 785-790.) NIST Spectra nist ri
      1296 (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 0C/min -> 250 0C (1 min) ^ 10 0C/min -> 300 0C (5 min); CAS no: 4821049; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      1300 (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: 240 C; End time: 4 min; Start time: 1 min; CAS no: 4821049; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cheraif, I.; Ben Jannet, H.; Hammami, M.; Khouja, M.L.; Mighri, Z., Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene, Biochem. Syst. Ecol., 35, 2007, 813-820.) NIST Spectra nist ri
      1335 (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: 250 C; CAS no: 4821049; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, W.J.T.; de Olivera, J.C.G.; da Camara, C.A.G.; Lopes, A.C.H.R.; Gondim Jr.; de Olivera, J.V.; Barros, R.; Schwartz, M.O.E., Chemical composition and acaridical activity of the leaf and fruit essential oils of Protium heptaphyllum (Aubl.) Marchand (Burseraceae), Acta Amazonica, 37(1), 2007, 103-110.) NIST Spectra nist ri
      1340 (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: 4821049; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, W.J.T.; de Olivera, J.C.G.; da Camara, C.A.G.; Lopes, A.C.H.R.; Gondim Jr.; de Olivera, J.V.; Barros, R.; Schwartz, M.O.E., Chemical composition and acaridical activity of the leaf and fruit essential oils of Protium heptaphyllum (Aubl.) Marchand (Burseraceae), Acta Amazonica, 37(1), 2007, 103-110., 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: 50 C; End T: 250 C; CAS no: 4821049; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Farah, A.; Afifi, A.; Fechtal, M.; Chhen, A.; Satrani, B.; Talbi, M.; Chaouch, A., Fractional distillation effect on the chemical composition of Moroccan myrtle (Myrtus communis L.) essential oils, Flavour Fragr. J., 21, 2006, 351-354.) NIST Spectra nist ri
      1325 (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: 9 K/min; Start T: 50 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 4821049; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 21, 2006, 129-133.) NIST Spectra nist ri
      1328 (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: 9 K/min; Start T: 50 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 4821049; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 21, 2006, 129-133.) NIST Spectra nist ri
      1310 (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: 4821049; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Piras, A.; Porcedda, S.; Tuveri, E.; Maxia, A., Isolation of Seseli bocconi Guss. volatile oil by supercritical carbon dioxide extraction, Natural Product Research, 20(9), 2006, 820-826.) NIST Spectra nist ri
      1342 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 4821049; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Potzernheim, M.C.L.; Bizzo, H.R.; Vieira, R.F., Analysis of the essential oil of three species of Piper collected in the region of the Distrito Federal (Cerrado - Brazilian Savannah) and comparison with oils of plants from region of Paraty, State of Rio de Janeiro (Atlantic Rain Forest), Brazilian Journal of Pharmacognosy, 16(2), 2006, 246-251.) NIST Spectra nist ri
      1666 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; End time: 4 min; Start time: 1 min; CAS no: 4821049; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cheraif, I.; Ben Jannet, H.; Hammami, M.; Khouja, M.L.; Mighri, Z., Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene, Biochem. Syst. Ecol., 35, 2007, 813-820., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 9 K/min; Start T: 50 C; End T: 280 C; End time: 3 min; Start time: 3 min; CAS no: 4821049; Active phase: Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Abdelwahed, A.; Hayder, N.; Kilani, S.; Mahmoud, A.; Chibani, J.; Hammami, M.; Chekir-Ghedira, L.; Ghedira, K., Chemical composition and antimicrobial activity of essential oils from Tunisian Pituranthos tortuosus (Coss.) Maire, Flavour Fragr. J., 21, 2006, 129-133.) NIST Spectra nist ri
      1609 (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: 250 C; End time: 10 min; Start time: 1 min; CAS no: 4821049; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Sivasothy, Y.; Boey, P.L., Essential oil of Elettariopsis elan C.K. Lim, Flavour Fragr. J., 21, 2006, 562-564.) NIST Spectra nist ri
      1630 (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: 4821049; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Nuriddinov, H.R.; Ozek, T.; Demirci, A.B.; Azcan, N.; Nigmatullaev, A.M., Essential oil of Arischrada korolkowii from the Chatkal mountains of Uzbekistan, Chem. Nat. Compd. (Engl. Transl.), 38(1), 2002, 51-53.) NIST Spectra nist ri
      1628 (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: 4821049; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goren, N.; Demirci, B.; Baser, K.H.C., Composition of the essential oils of Tanacetum spp. from Turkey, Flavour Fragr. J., 16, 2001, 191-194., 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: 4821049; Active phase: Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tunalier, Z.; Kirimer, N.; Baser, K.H.C., The composition of essential oils from various parts of Juniperus foetidissima, Chem. Nat. Compd. (Engl. Transl.), 38(1), 2002, 43-47, In original 35-38., 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: 4821049; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bagci, E.; Baser, K.H.C.; Kurkcuoglu, M.; Babac, T.; Celik, S., Study of the essential oil composition of two subspecies of Abies cilicica (Ant. et Kotschy) Carr. from Turkey, Flavour Fragr. J., 14, 1999, 47-49.) NIST Spectra nist ri
    • Retention Index (Linear):

      1332 (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: 50 C; End T: 220 C; CAS no: 4821049; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kuiate, J.R.; Bessiere, J.M.; Vilarem, G.; Amvam Zollo, P.H., Chemical composition and antidermatophytic properties of the essential oils from leaves, flowers and fruits of Cupressus lusitanica Mill. from Cameroon, Flavour Fragr. J., 21, 2006, 693-697.) NIST Spectra nist ri
      1273 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 20 min; Start time: 1 min; CAS no: 4821049; Active phase: OV-1; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Bicchi, C.; Rubiolo, P.; Marschall, H.; Weyerstahl, P.; Laurent, R., Constituents of Artemisia roxburghiana Besser essential oil, Flavour Fragr. J., 13, 1998, 40-46.) NIST Spectra nist ri
      1331 (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: 4821049; 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
      1286 (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: 250 C; End time: 15 min; Start time: 5 min; CAS no: 4821049; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Combariza, M.Y.; Tirado, C.B.; Stashenko, E.; Shibamoto, T., Limonene concentration in lemon (Citrus volkameriana) peel oil as a function of ripeness, J. Hi. Res. Chromatogr., 17, 1994, 643-646.) NIST Spectra nist ri
      1300 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C=>1C/min=>100C=>5C/min=>250C(10min); CAS no: 4821049; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Bruni, R.; Pellati, F.; Grazia Bellardi, M.; Benvenuti, S.; Paltrinieri, S.; Bertaccini, A.; Bianchi, A., Herbal drug quality and phytochemical composition of Hypericum perforatum L. affected by ash yellows phytoplasma infection, J. Agric. Food Chem., 53, 2005, 964-968., 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: 4821049; 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
      1304 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 4821049; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Le Quere, J.-L.; Latrasse, A., Composition of the Essential Oils of Blackcurrant Buds (Ribes nigrum L.), J. Agric. Food Chem., 38(1), 1990, 3-10.) NIST Spectra nist ri
      1640 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 20 min; Start time: 1 min; CAS no: 4821049; Active phase: Carbowax 20M; Carrier gas: H2; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Bicchi, C.; Rubiolo, P.; Marschall, H.; Weyerstahl, P.; Laurent, R., Constituents of Artemisia roxburghiana Besser essential oil, Flavour Fragr. J., 13, 1998, 40-46.) NIST Spectra nist ri
      1619 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 4821049; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Le Quere, J.-L.; Latrasse, A., Composition of the Essential Oils of Blackcurrant Buds (Ribes nigrum L.), J. Agric. Food Chem., 38(1), 1990, 3-10.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 236.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 87.9±11.8 °C
Index of Refraction: 1.467
Molar Refractivity: 57.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 505.72
ACD/KOC (pH 5.5): 2999.59
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 505.72
ACD/KOC (pH 7.4): 2999.59
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 30.8±5.0 dyne/cm
Molar Volume: 205.7±5.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0563  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.035
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-003  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -1.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5559
   Biowin6 (MITI Non-Linear Model):   0.6035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2440
 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):  7.15 Pa (0.0536 mm Hg)
  Log Koa (Koawin est  ): 5.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E-007 
       Octanol/air (Koa) model:  1.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-005 
       Mackay model           :  3.36E-005 
       Octanol/air (Koa) model:  1.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5096 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.373 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): 2.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.2
      Log Koc:  2.750 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.710E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.104  years  
  Kb Half-Life at pH 7:      81.039  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.640 (BCF = 436.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.472  hours
    Half-Life from Model Lake :      220.8  hours   (9.2 days)

 Removal In Wastewater Treatment:
    Total removal:              49.25  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    46.26  percent
    Total to Air:                2.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0302          0.519        1000       
   Water     12.4            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  6.45            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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