ChemSpider 2D Image | 2,7,7-Trimethyl-3-oxatricyclo[4.1.1.0~2,4~]octane | C10H16O

2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octane

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID82629

More details:



Featured data source



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

14575-92-9 [RN]
19894-99-6 [RN]
2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octan [German] [ACD/IUPAC Name]
2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octane [ACD/IUPAC Name]
2,7,7-Triméthyl-3-oxatricyclo[4.1.1.02,4]octane [French] [ACD/IUPAC Name]
238-617-4 [EINECS]
243-411-2 [EINECS]
250-938-1 [EINECS]
253-867-4 [EINECS]
32162-27-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

218308_ALDRICH [DBID]
AIDS124096 [DBID]
AIDS-124096 [DBID]
bmse000491 [DBID]
BRN 0080362 [DBID]
c0679 [DBID]
CCRIS 3762 [DBID]
CHEBI:29060 [DBID]
NSC 12148 [DBID]
NSC 5609 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents,acids, bases. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses. Adequate ventilation. 110 C Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      961 (estimated with error: 68) NIST Spectra mainlib_191021, replib_108169, replib_292853
      1085 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.317 mm; Column length: 15 m; Column type: Capillary; Description: 50C(4min)=>(4C/min)=>90C=>(10C/min)=300C(10min); CAS no: 1686142; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: El-Shazly, A.; Dorai, G.; Wink, M., Chemical composition and biological activity of the essential oils of Senecio aegyptus var. discoideus Boiss., Z. Naturforsch., 57c, 2002, 434-439.) NIST Spectra nist ri
      1071 (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: 80 C; End T: 225 C; CAS no: 1686142; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Pala-Paul, J.; Velasco-Negueruela, A.; Perez-Alonso, M.J.; Sanz, J., Analysis of the volatile components of Argyranthemum adauctum (Link.) Humphries by gas chromatography-mass spectrometry, J. Chromatogr. A, 923, 2001, 295-298.) NIST Spectra nist ri
      1095 (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: 250 C; CAS no: 1686142; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Salido, S.; Altarejos, J.; Nogueras, M.; Sanchez, A.; Pannecouque, C.; Witvrouw, M.; De Clercq, E., Chemical studies of essential oils of Juniperus oxycedrus ssp. badia, J. Ethnopharmacol., 81, 2002, 129-134., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; CAS no: 1686142; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The essential oils and chemotaxonomy of Juniperus sect. Juniperus, Biochem. Syst. Ecol., 26, 1998, 637-645., 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: 240 C; CAS no: 1686142; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 515-528., 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: 1686142; 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: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 260 C; CAS no: 1686142; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Vera, R.R.; Chane-Ming, J., Chemical composition of the essential oil of marjoram (Origanum majorana L.) from Reunion Island, Food Chem., 66, 1999, 143-145.) NIST Spectra nist ri
      1096 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 260 C; CAS no: 1686142; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Vera, R.R.; Chane-Ming, J., Chemical composition of the essential oil of marjoram (Origanum majorana L.) from Reunion Island, Food Chem., 66, 1999, 143-145.) NIST Spectra nist ri
      1103 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 210 C; End time: 120 min; Start time: 2 min; CAS no: 1686142; Active phase: DB-5; Data type: Kovats RI; Authors: Loayza, I.; Abujder, D.; Aranda, R.; Jakupovic, J.; Collin, G.; Deslauriers, H.; Jean, F.-I., Essential oils of Baccharis salicifolia, B. latifolia and B. dracunculifolia, Phytochemistry, 38(2), 1995, 381-389.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1065 (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: 1686142; 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
      1086 (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: 1686142; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Brophy, J.J.; Perez-Alonso, M.J.; Usano, J.; Soria, S.C., Essential oil composition of the different parts of Eryngium corniculatum Lam. (Apiaceae) from Spain, J. Chromatogr. A, 1175, 2007, 289-293.) NIST Spectra nist ri
      1087 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1686142; 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: 1686142; 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
      1100 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; CAS no: 1686142; 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: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 80 C; End T: 220 C; Start time: 5 min; CAS no: 1686142; Active phase: SPB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fontanille, P.; le Fleche, A.; Larroche, C., Pseudomonas rhodesiae PF1: a new and efficient biocatalyst for production of isonovalal from .alpha.-pinene oxide, Biocatal. Biotransform., 20(6), 2002, 413-421., 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: 1686142; 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
      1095 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C =>2.5C/min =>170C =>10C/min =>250C (5min); CAS no: 1686142; Active phase: CP Sil 8 CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kristiawan, M.; Sobolik, V.; Al-Haddad, M.; Allaf, K., Effect of pressure-drop rate on the isolation of cananga oil using instantaneous controlled pressure-drop process, Chem. Eng. Processing, 47, 2008, 66-75., 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: 1686142; 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; CAS no: 1686142; 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 type: Capillary; CAS no: 1686142; Active phase: DB-5; Data type: Normal alkane RI; Authors: Vilaseca, A.; Guy, I.; Charles, B.; Guinaudeau, H.; de Arias, A.R.; Fournet, A., Chemical composition and insecticidal activity of Hedeoma mandoniana essential oils, J. Essent. Oil Res., 16, 2004, 380-383., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 1686142; Active phase: SPB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Stojanovic, G.; Palic, I.; Ursic-Jankovic, J., Composition and antimicrobial activity of the essential oil of Micromeria cristata and Micromeria juliana, Flavour Fragr. J., 21, 2006, 77-79.) NIST Spectra nist ri
      1090 (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: 1686142; 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
      1097 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min) =>3C/min =>200C =>2C/min =>220C; CAS no: 1686142; Active phase: HP-5MS; Carrier gas: He; Data type: Normal alkane RI; Authors: Takaku, S.; Haber, W.A.; Setzer, W.N., Leaf essential oil composition of 10 species of Ocotea (Lauraceae) from Monteverde, Costa Rica, Biochem. Syst. Ecol., 35, 2007, 525-532.) NIST Spectra nist ri
      1105 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 1686142; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Vilaseca, A.; Guy, I.; Charles, B.; Guinaudeau, H.; de Arias, A.R.; Fournet, A., Chemical composition and insecticidal activity of Hedeoma mandoniana essential oils, J. Essent. Oil Res., 16, 2004, 380-383., 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: 3 K/min; Start T: 60 C; End T: 243 C; CAS no: 1686142; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sabulal, B.; Dan, M.; Pradeep, N.S.; Valsamma, R.K.; George, V., Composition and antimicrobial activity of essential oil from the fruits of Amomum cannicarpum, Acta Pharm. Sin., 56, 2006, 473-480.) NIST Spectra nist ri
      1099 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 280 C; CAS no: 1686142; Active phase: HP-5MS; Data type: Normal alkane RI; Authors: Petrakis, P.V.; Roussis, V.; Papadimitriou, D.; Vagias, C.; Tsitsimpikou, C., The effect of terpenoid extracts from 15 pine species on the feeding behavioural sequence of the late instars of the pine processionary caterpillar Thaumetopoea pityocampa, Behav. Processes, 69, 2005, 303-322., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; CAS no: 1686142; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chagonda, L.S.; Chalchat, J.-C., The essential oil of wild and cultivated Hoslundia opposita Vahl. from Zimbabwe, Flavour Fragr. J., 20, 2005, 193-195.) NIST Spectra nist ri
      1094 (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: 275 C; CAS no: 1686142; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ghannadi, A.; Aghazari, F.; Mehrabani, M.; Mohagheghzadeh, A.; Mehregan, I., Quantity and composition of the SDE prepared essential oil of Nepeta macrosiphon Boiss, Iran. J. Pharm. Res., 2, 2003, 103-105.) NIST Spectra nist ri
      1052 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; Start time: 15 min; CAS no: 1686142; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Jaramillo, B.E.; Martinez, J.R., Comparacion de la composicion quimica y de la actividad antioxidante in vitro de los metabolitos secundarios volatiles de plantas de la familia verbenaceae, Rev. Acad. Colomb. Cienc. Exactas Fis. Nat., 27(105), 2003, 579-597.) NIST Spectra nist ri
      1091 (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: 15 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 1686142; Active phase: DB-5MS; Carrier gas: He; Data type: Normal alkane RI; Authors: Damon, A.A.; Hernandez, A.S.; Rojas, J.C., Analysis of the fragrance produced by the epiphytic orchid Anathallis (Pleurothallis) racemiflora (orchidaceae) in the Soconusco region, Chiapas, Mexico, Lindleyana, 17(2), 2002, 93-97.) NIST Spectra nist ri
      1134 (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: 2 min; Start time: 5 min; CAS no: 1686142; Active phase: SE-54; Carrier gas: Hydrogen; Phase thickness: 0.25 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
      1384 (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 0C/min -> 220 0C (10 min) ^ 1 0C/min -> 240 0C (20 min); CAS no: 1686142; Active phase: HP Innowax FSP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wedge, D.E.; Klun, J.A.; Tabanca, N.; Demirci, B.; Ozek, T.; Baser, K.H.C.; Liu, Z.; Zhang, S.; Cantrell, C.L.; Zhang, J., Bioactivity-guided fractionation and GC/MS fingerprinting of Amgelica sinensis and Angelica archangelica root components for antifungal and mosquito deterrent activity, J. Agric. Food Chem., 57(2), 2009, 464-470., 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: 1686142; 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 Prangos heyniae H. Duman et M. F. Watson, a new endemic from Turkey, Flavour Fragr. J., 15, 2000, 47-49., 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: 1686142; 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: 1686142; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, B.; Can Baser, K.H.; Aytac, Z.; Ekici, M.; Khan, S.I.; Jacob, M.R.; Wedge, D.E., Chemical Composition and Antifungal Activity of Salvia macrochlamys and Salvia recognita Essential Oils, J. Agric. Food Chem., 54, 2006, 6593-6597., 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: 1686142; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirei, B.; Ozek, T.; Akalin, E.; Ozhatay, N., Micro-distilled volatile compounds from Ferulago species growing in Western Turkey, Pharm. Biol., 40(6), 2002, 466-471., 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: 1686142; Active phase: HP-Innowax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viljoen, A.; van Vuuren, S.; Ernst, E.; Klepser, M.; Demirci, B.; Baser, H.; van Wyk, B.-E., Osmitopsis asteriscoides (Asteraceae)-the antimicrobial activity and essential oil composition of a Cape-Dutch remedy, J. Ethnopharmacol., 88, 2003, 137-143., 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: 1686142; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Dekebo, A.; Dagne, E., Essential oils of some Boswellia spp., myrrh and opopanax, Flavour Fragr. J., 18, 2003, 153-156., 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: 1686142; 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
      1345 (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: 1686142; 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.) NIST Spectra nist ri
      1353 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1686142; 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
    • Retention Index (Linear):

      1095 (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: 2 K/min; Start T: 50 C; End T: 260 C; End time: 5 min; Start time: 3 min; CAS no: 1686142; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Berramdane, T.; Chelgoum, C., Chemical composition of essential oil of Pinus halepensis Miller growing in Algeria, C.R. Chim., 8, 2005, 1939-1945.) NIST Spectra nist ri
      1082 (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: 1686142; 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
      1060 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 280 C; End time: 40 min; Start time: 10 min; CAS no: 1686142; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 50, 2002, 5146-5148.) NIST Spectra nist ri
      1075 (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: 3 K/min; Start T: 50 C; End T: 220 C; Start time: 3 min; CAS no: 1686142; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Muselli, A.; Hoi, T.M.; Cu, L.D.; Moi, L.D.; Bessiere, J.-M.; Bighelli, A.; Casanova, J., Composition of the essential oil of Acanthopanax trifoliatus (L.) Merr. (Araliacaea) from Vietnam, Flavour Fragr. J., 14, 1999, 41-44.) NIST Spectra nist ri
      1110 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(0.2min)=>3C/min => 186C =>10K/min => 240C(5min); CAS no: 1686142; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eyres, G.; Dufour, J.-P.; Hallifax, G.; Sotheeswaran, S.; Marriott, P.J., Identification of character-impact odorants in coriander and wild coriander leaves using gas chromatography-olfactometry (GCO) and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC*GC-TOFMS), J. Sep. Sci., 28, 2005, 1061-1074.) NIST Spectra nist ri
      1103 (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: 1686142; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Luigi Cioni, P.; Morelli, I., Composition of the essential oils and in vivo emission of volatiles of four Lamium species from Italy: L. purpureum, L. hybridum, L. bifidum and L. amplexicaule, Food Chem., 91, 2005, 63-68.) NIST Spectra nist ri
      1093 (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: 260 C; Start time: 5 min; CAS no: 1686142; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alma, M.H.; Nitz, S.; Kollmannsberger, H.; Digrak, M.; Efe, F.T.; Yilmaz, N., Chemical composition and antimicrobial activity of the essential oils from the gum of Turkish Pistachio (Pistacia vera L.), J. Agric. Food Chem., 52, 2004, 3911-3914.) NIST Spectra nist ri
      1085 (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: 275 C; CAS no: 1686142; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ramezani, M.; Khaje-Karamoddin, M.; Karimi-Fard, V., Chemical composition and anti-Helicobacter pylori activity of the essential oil of Pistacia vera, Pharm. Biol., 42(7), 2004, 488-490.) NIST Spectra nist ri
      1090 (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; Start time: 5 min; CAS no: 1686142; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Lazari, D.M.; Loukis, A.E.; Constantinidis, T., Essential oil analysis of Nepeta argolica Bory & Chaub. subsp. argolica (Lamiaceae) growing wild in Greece, Flavour Fragr. J., 15, 2000, 96-99.) NIST Spectra nist ri
      1365 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 1686142; Active phase: AT-Wax; Carrier gas: He; 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., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 1686142; Active phase: AT-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 50, 2002, 5146-5148.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 188.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.505
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.30
ACD/KOC (pH 5.5): 400.02
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.30
ACD/KOC (pH 7.4): 400.02
Polar Surface Area: 13 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 148.2±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  185 deg C
    VP  (exp database):  8.18E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  260.6
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-004  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.071E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -2.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0402
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4740
   Biowin6 (MITI Non-Linear Model):   0.2620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4500
 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):  109 Pa (0.818 mm Hg)
  Log Koa (Koawin est  ): 4.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-008 
       Octanol/air (Koa) model:  1.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.94E-007 
       Mackay model           :  2.2E-006 
       Octanol/air (Koa) model:  1.58E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5253 E-12 cm3/molecule-sec
      Half-Life =     1.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.7
      Log Koc:  2.044 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.214E+000  L/mol-sec
  Ka Half-Life at pH 7:      36.240  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.513 (BCF = 32.57)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000225 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.47  hours
    Half-Life from Model Lake :      152.2  hours   (6.342 days)

 Removal In Wastewater Treatment:
    Total removal:              13.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.34  percent
    Total to Air:                9.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            34.1         1000       
   Water     16              900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.275           8.1e+003     0          
     Persistence Time: 753 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  185 deg C
    VP  (exp database):  8.18E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  260.6
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-004  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.071E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -2.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0402
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4740
   Biowin6 (MITI Non-Linear Model):   0.2620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4500
 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):  109 Pa (0.818 mm Hg)
  Log Koa (Koawin est  ): 4.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-008 
       Octanol/air (Koa) model:  1.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.94E-007 
       Mackay model           :  2.2E-006 
       Octanol/air (Koa) model:  1.58E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5253 E-12 cm3/molecule-sec
      Half-Life =     1.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.7
      Log Koc:  2.044 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.214E+000  L/mol-sec
  Ka Half-Life at pH 7:      36.240  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.513 (BCF = 32.57)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000225 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.47  hours
    Half-Life from Model Lake :      152.2  hours   (6.342 days)

 Removal In Wastewater Treatment:
    Total removal:              13.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.34  percent
    Total to Air:                9.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            34.1         1000       
   Water     16              900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.275           8.1e+003     0          
     Persistence Time: 753 hr




                    

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