ChemSpider 2D Image | Isocomene | C15H24

Isocomene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID24600167
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(-)-α-isocomene
(1R,3aS,5aS,8aR)-1,3a,4,5a-Tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen [German] [ACD/IUPAC Name]
(1R,3aS,5aS,8aR)-1,3a,4,5a-Tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene [ACD/IUPAC Name]
(1R,3aS,5aS,8aR)-1,3a,4,5a-Tétraméthyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalène [French] [ACD/IUPAC Name]
Cyclopenta[c]pentalene, 1,2,3,3a,5a,6,7,8-octahydro-1,3a,4,5a-tetramethyl-, (1R,3aS,5aS,8aR)- [ACD/Index Name]
Isocomene [Wiki]
(-)-isocomene
«α»-Isocomene
  • Miscellaneous
    • Chemical Class:

      A tricyclic sesquiterpene that is 1,2,3,3a,5a,6,7,8-octahydrocyclopenta[<ital>c</ital>]pentalene bearing four methyl substituents at positions 1, 3a, 4 and 5a. ChEBI CHEBI:68666
  • Gas Chromatography
    • Retention Index (Kovats):

      1387 (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; CAS no: 65372783; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lucero, M.E.; Fredrickson, E.L.; Estell, R.E.; Morrison, A.A.; Richman, D.B., Volatile Composition of Gutierrezia sarothrae (Broom Snakeweed) as Determined by Steam Distillation and Solid Phase Microextraction, J. Essent. Oil Res., 18, 2006, 121-125.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1383 (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: 45 C; End T: 230 C; CAS no: 65372783; Active phase: ZB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 18, 2003, 510-514., 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: 45 C; End T: 230 C; CAS no: 65372783; Active phase: ZB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008.) NIST Spectra nist ri
      1372 (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: 65372783; 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
      1392 (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: 65372783; 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: 65372783; 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: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 240 C; End T: 320 C; Start time: 1 min; CAS no: 65372783; Active phase: VF-5MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kowalski, R., Antimicrobial activity of essential oils and extracts of rosinweed (Silphoum trifoliatum and Silphium integrifolium) plants used by the American Indians, Flav. Fragr. J., 23, 2008, 426-433., 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: 35 C; End T: 280 C; Start time: 2 min; CAS no: 65372783; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kowalski, R.; Wolski, T., The chemical composition of essential oils of Silphium perfoliatum L., Flavour Fragr. J., 20, 2005, 306-310.) NIST Spectra nist ri
      1382 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>4C/min => 180C =>10C/min => 250C; CAS no: 65372783; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Bezerra, M.Z.B.; Andrade-Neto, M.; de Freitas, R.M., The essential oil of Porophyllum ruderale Cass (Asteraceae), J. Essent. Oil Res., 14(1), 2002, 14-15., 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: 240 C; End time: 999 min; CAS no: 65372783; Active phase: DB-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Miyazawa, M.; Fuhita, T.; Yamafuji, C.; Matsui, M.; Kasahara, N.; Takagi, Y.; Ishikawa, Y., Chemical composition of volatile oil from the roots of Periploca sepium, J. Oleo Sci., 53(10), 2004, 511-513., Program type: Ramp; Column cl... (show more) ass: Semi-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: 240 C; End time: 999 min; CAS no: 65372783; Active phase: DB-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Miyazawa, M.; Fujita, T.; Yamafuji, C.; Matsui, M.; Kasahara, N.; Takagi, Y.; Ishikawa, Y., Chemical composition of volatile oil from the roots of Periploca sepium, J. Oleo Sci., 53(11), 2004, 511-513.) NIST Spectra nist ri
      1390 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 65372783; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Seelmann, I.; Jakupovic, J., Cameroonane, Prenopsane and Nopsane, Three New Tricyclic Sesquiterpene Skeletons, Eur.J.Org.Chem., , 1998, 1205-1212.) NIST Spectra nist ri
      1396 (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: 5 K/min; Start T: 100 C; End T: 220 C; CAS no: 65372783; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menut, C.; Lamaty, G.; Weyerstahl, P.; Marschall, H.; Seelmann, I.; Amvam Zollo, P.H., Aromatic plants of tropical central Africa. Part XXXI. Tricyclic sesquiterpenes from the root essential oil of Echinops giganteus var. lelyi C. D. Adams, Flavour Fragr. J., 12, 1997, 415-421.) NIST Spectra nist ri
      1376 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 5 0C/min -> 230 0C ^ 30 0C/min -> 280 0C (5 min); CAS no: 65372783; Active phase: Optima-5MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: HEuskin, S.; Godin, B.; Leroy, P.; Quentin C.; Wathelet, J.-P.; Verheggen, F.; Haubruge, E.; Lognay, G., Fast gas chromatography characterization of purified semiochemicals from essential oils of Matricaria chamomilla L. (Asteraceae) and Nepeta cataria L. (Lamiaceae), J. Chromatorg. A., 1216, 2009, 2768-2775.) NIST Spectra nist ri
      1380 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 260 C; CAS no: 65372783; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ristic, M.; Krivokuca-Dokic, D.; Radanovic, D.; Nastovski, T., Etarsko ulje Arnica montata i Arnica chamissonis, Hem. Ind., 61(5), 2007, 272-277.) NIST Spectra nist ri
      1388 (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: 65372783; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ristic, M.; Krivokuca-Dokic, D.; Radanovic, D.; Nastovski, T., Etarsko ulje Arnica montata i Arnica chamissonis, Hem. Ind., 61(5), 2007, 272-277.) NIST Spectra nist ri
      1386 (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; End time: 10 min; CAS no: 65372783; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Havlik, J.; Kokoska, L.; Vasickova, S.; Valterova, I., Chemical composition of essential oil from the seeds of Nigella arvensis L. and assessment of its actimicrobial activity, Flavour Fragr. J., 21, 2006, 713-717.) NIST Spectra nist ri
      1378 (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: 200 C; Start time: 30 min; CAS no: 65372783; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gauvin, A.; Smadja, J., Essential oil composition of four Psiadia species from Reunion Island: A chemotaxonomic study, Biochem. Syst. Ecol., 33, 2005, 705-714.) NIST Spectra nist ri
      1347 (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(5min) =>3C/min =>120C (2min) =>2C/min =>200C (2min) =>3C/min =>320C; CAS no: 65372783; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yasar, A.; Ucuncu, O.; Gulec, C.; Inceer, H.; Ayaz, S.; Yayh, N., GC-MS analysis of chloroform extracts in flowers, stems, and roots of Tripleurospermum callosum, Pharm. Biol., 43(2), 2005, 108-112.) NIST Spectra nist ri
      1550 (Program type: Ramp; Column cl... (show more) ass: Standard 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; End time: 10 min; CAS no: 65372783; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Havlik, J.; Kokoska, L.; Vasickova, S.; Valterova, I., Chemical composition of essential oil from the seeds of Nigella arvensis L. and assessment of its actimicrobial activity, Flavour Fragr. J., 21, 2006, 713-717.) NIST Spectra nist ri
      1525 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; Start time: 30 min; CAS no: 65372783; Active phase: Supelcowax; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Gauvin, A.; Smadja, J., Essential oil composition of four Psiadia species from Reunion Island: A chemotaxonomic study, Biochem. Syst. Ecol., 33, 2005, 705-714.) NIST Spectra nist ri
      1492 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min)=> 2C/min => 173C(1min) =>15C/min => 210C(5min); CAS no: 65372783; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Giuseppe, Z.; Manuela, G.; Marta, B.; Vincenzo, G., Application of artificial neural network on mono- and sesquiterpenes compounds determined by headspace solid-phase microextraction-gas chromatography-mass spectrometry for the Piedmont ricotta cheese traceability, J. Chromatogr. A, 1071, 2005, 247-253.) NIST Spectra nist ri
      1542 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; CAS no: 65372783; Active phase: TC-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Miyazawa, M.; Teranishi, A.; Ishikawa, Y., Components of the essential oil from Petasites japonicus, Flavour Fragr. J., 18, 2003, 231-233.) NIST Spectra nist ri
      1555 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 65372783; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Seelmann, I.; Jakupovic, J., Cameroonane, Prenopsane and Nopsane, Three New Tricyclic Sesquiterpene Skeletons, Eur.J.Org.Chem., , 1998, 1205-1212.) NIST Spectra nist ri
      1511 (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: 100 C; End T: 220 C; CAS no: 65372783; Active phase: DB-Wax; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menut, C.; Lamaty, G.; Weyerstahl, P.; Marschall, H.; Seelmann, I.; Amvam Zollo, P.H., Aromatic plants of tropical central Africa. Part XXXI. Tricyclic sesquiterpenes from the root essential oil of Echinops giganteus var. lelyi C. D. Adams, Flavour Fragr. J., 12, 1997, 415-421.) NIST Spectra nist ri
    • Retention Index (Linear):

      1384 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 65372783; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Muselli, A.; Rossi, P.-G.; Desjobert, J.-M.; Bernardini, A.-F.; Berti, L.; Costa, J., Chemical composition and antibacterial activity of Otanthus maritimus (L.) Hoffmanns. & Link essential oils from Corsica, Flavour Fragr. J., 22, 2007, 217-223.) NIST Spectra nist ri
      1388 (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: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 65372783; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 54, 2006, 4780-4789., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 65372783; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini J.; Costa J.; Bernardini A.F., Analysis of the essential oil from the roots of Eupatorium cannabinum subsp corsicum (L.) by GC, GC-MS and C-13-NMR, Phytochem. Anal., 18, 2007, 235-244., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 65372783; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 65372783; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J., Thymol derivatives from essential oil of Doronicum corsicum L., Flavour Fragr. J., 22, 2007, 479-487.) NIST Spectra nist ri
      1377 (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: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 65372783; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 54, 2006, 4780-4789.) NIST Spectra nist ri
      1405 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 230 C; End time: 5 min; CAS no: 65372783; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Javidnia, K.; Shafiee, A., Constituents of the essential oil of Matricaria decipiens C. Koch, Flavour Fragr. J., 14, 1999, 153-155.) NIST Spectra nist ri
      1365 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 65372783; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tzakou, O.; Vagias, C.; Gani, A.; Yannitsaros, A., Volatile constituents of essential oils isolated at different growth stages from three Conyza species growing in Greece, Flavour Fragr. J., 19, 2004, 425-428.) NIST Spectra nist ri
      1510 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 65372783; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Muselli, A.; Rossi, P.-G.; Desjobert, J.-M.; Bernardini, A.-F.; Berti, L.; Costa, J., Chemical composition and antibacterial activity of Otanthus maritimus (L.) Hoffmanns. & Link essential oils from Corsica, Flavour Fragr. J., 22, 2007, 217-223.) NIST Spectra nist ri
      1533 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 65372783; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini J.; Costa J.; Bernardini A.F., Analysis of the essential oil from the roots of Eupatorium cannabinum subsp corsicum (L.) by GC, GC-MS and C-13-NMR, Phytochem. Anal., 18, 2007, 235-244., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 65372783; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 65372783; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J., Thymol derivatives from essential oil of Doronicum corsicum L., Flavour Fragr. J., 22, 2007, 479-487.) 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: 254.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.2±0.8 kJ/mol
Flash Point: 104.8±6.6 °C
Index of Refraction: 1.518
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14346.78
ACD/KOC (pH 5.5): 32884.60
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14346.78
ACD/KOC (pH 7.4): 32884.60
Polar Surface Area: 0 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 32.6±5.0 dyne/cm
Molar Volume: 214.7±5.0 cm3

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