ChemSpider 2D Image | (1S)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene | C15H24

(1S)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID21430965

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(1S)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene [ACD/IUPAC Name]
(1S)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S)- [ACD/Index Name]
«δ»-Amorphene

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1511 (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: 5 min; Start time: 10 min; CAS no: 189165795; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 33, 2005, 17-26.) NIST Spectra nist ri
      1510 (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) =>2C/min =>140C= 5C/min =>250C(5min); CAS no: 189165795; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tuberoso, C.I.G.; Kowalczyk, A.; Coroneo, V.; Russo, M.T.; Dessi, S.; Cabras, P., Chemical Composition and Antioxidant, Antimicrobial, and Antifungal Activities of the Essential Oil of Achillea ligustica All., J. Agric. Food Chem., 53, 2005, 10148-10153.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1499 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 189165795; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41.) NIST Spectra nist ri
      1505 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 4 0C/min -> 180 0C ^ 20 0C/min -> 220 0C (1 min); CAS no: 189165795; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41.) NIST Spectra nist ri
      1506 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 189165795; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Werka, J.S.; Boehme, A.K.; Setzer, W.N., Biological activities of essential oils from Monteverde, Costa Rica, Natural Product Communications, 2(12), 2007, 1215-1219.) NIST Spectra nist ri
      1524 (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: 60 C; End T: 250 C; End time: 10 min; CAS no: 189165795; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jassbi, A.R.; Mehrdad, M.; Soleimani, M.; Mirzaeian, M.; Sonboli, A., Chemical composition of the essential oils of Bunium elegans and Bunium caroides, Chem. Nat. Compd. (Engl. Transl.), 41(4), 2005, 415-417, In original 335-336.) NIST Spectra nist ri
      1497 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 189165795; Active phase: CP Sil 5 CB; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Splittgerber, U.; Wolf, D.; Surburg, H., Constituents of Haitian vetiver oil, Flavour Fragr. J., 15, 2000, 395-412.) NIST Spectra nist ri
      1525 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (3 min) ^ 3 0C/min -> 160 0C (2 min) ^ 8 0C/min -> 220 0C (3 min); CAS no: 189165795; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Qiao, Y.; Xie, B.J.; Zhang, Y.; Zhang, Y.; FAn, G.; Yao, X.L.; Pan, S.Y., Characterization of aroma active compounds in fruit juice and peel oil of Junchen sweet orange fruit (Citrus sinensis (L.) Osbeck) by GC-MS and GC-O, Molecules, 13, 2008, 1333-1344.) NIST Spectra nist ri
      1514 (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; CAS no: 189165795; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sylvestre, M.; Longtin, A.P.A.; Legault, J., Volatile leaf condtituents and anticancer activity of Bursera simaruba (L.) Sarg. essential oil, Natural Product Communications, 2(12), 2007, 1273-1276., 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: 220 C; Start time: 4 min; CAS no: 189165795; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Saeedi, M., The essential oil composition of Phlomis bruguieri Desf. from Iran, Flavour Fragr. J., 20, 2005, 344-346., 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: 220 C; Start time: 5 min; CAS no: 189165795; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani K.; Saeedi M.; Changizi S., The essential oil composition of Hypericum scabrum L. from Iran, Flavour Fragr. J., 21, 2006, 513-515., 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: 189165795; 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.) NIST Spectra nist ri
      1512 (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: 189165795; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) => 5C/min =>160C(1min) =>10C/min =>250C (5min); CAS no: 189165795; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Judzentiene, A.; Buzelyte, J., Chemical composition of essential oils of Artemisia vulgaris L. (mugwort) from North Lithuania, Chemija, 17(1), 2006, 12-15., 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: 40 C; End T: 250 C; End time: 33 min; CAS no: 189165795; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sylvestre, M.; Pichette, A.; Longtin, A.; Martin, M.-A.C.; Bercion, S.R.; Legault, J., Chemical composition of leaf essential oil of Hedyosmum arborescens and evaluation of its anticancer activity, Natural Product Communications, 2(12), 2007, 1269-1272., 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: 75 C; End T: 200 C; End time: 8 min; Start time: 4 min; CAS no: 189165795; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccio, J.F.; Gomez-Laurito, J., Volatile constituents of the leaves of Siparuna thecaphora (Siparunaceae) from Turrialba, Costa Rica, Rev. Biol. Trop., 50(3/4), 2002, 963-967.) NIST Spectra nist ri
      1511 (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; End time: 5 min; CAS no: 189165795; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miyazawa, M.; Kawata, J., Identification of the Key Aroma Compounds in Dried Roots of Rubia cordifolia, L. Oleo Sci., 55(1), 2006, 37-39.) NIST Spectra nist ri
      1509 (Program type: Complex; Column... (show more) class: Semi-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: 189165795; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cysne, J.B.; Canuto, K.M.; Pessoa, O.D.L.; Nunes, E.P.; Silveira, E.R., Leaf essential oils of four Piper species from the State of Ceara - Northeast of Brazil, J. Braz. Chem. Soc., 16(6B), 2005, 1378-1381.) NIST Spectra nist ri
      1722 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; End time: 33 min; CAS no: 189165795; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sylvestre, M.; Pichette, A.; Longtin, A.; Martin, M.-A.C.; Bercion, S.R.; Legault, J., Chemical composition of leaf essential oil of Hedyosmum arborescens and evaluation of its anticancer activity, Natural Product Communications, 2(12), 2007, 1269-1272.) NIST Spectra nist ri
      1726 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 189165795; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Splittgerber, U.; Wolf, D.; Surburg, H., Constituents of Haitian vetiver oil, Flavour Fragr. J., 15, 2000, 395-412.) NIST Spectra nist ri

    • Retention Index (Linear):

      1505 (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: 200 C; CAS no: 189165795; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tchoumbougnang, F.; Zollo, P.H.A.; Boyom, F.F.; Nyegue, M.A.; Bessiere, J.M.; Menut, C., Aromatic plants of tropical Central Africa. XLVIII. Comparative study of the essential oils of four Hyptis species from Cameroon: H. lanceolata Poit., H. pectinata (L.) Poit., H. spicigera Lam. and H. suaveolens Poit., Flavour Fragr. J., 20, 2005, 340-343.) NIST Spectra nist ri
      1519 (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: 200 C; CAS no: 189165795; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Martinez, J.; Rosa, P.T.V.; Menut, C.; Leydet, A.; Brat, P.; Pallet, D.; Meireles, M.A.A., Valorization of Brazilian vetiver (Vetiveria zizanioides (L.) Nash ex Small) oil, J. Agric. Food Chem., 52, 2004, 6578-6584.) NIST Spectra nist ri
      1512 (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: 189165795; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Bruni, R.; Bianchi, A.; Bellardi, M.G., Essential oil composition of Agastache anethiodora Britton (Lamiaceae) infected by cucumber mosaic virus (CMV), Flavour Fragr. J., 22, 2007, 66-70., 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: 189165795; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R., Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods, Food Chem., 91, 2005, 621-632., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 260 C; CAS no: 189165795; Active phase: HP-5; Carrier gas: He; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Jamalian, A., Composition of the essential oil of Salvia macrosiphon Boiss. from Iran, Flavour Fragr. J., 20, 2005, 542-543., 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: 189165795; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adams, R.P.; Habte, M.; Park, S.; Dafforn, M.R., Preliminary comparison of vetiver root essential oils from cleansed (bacteria- and fungus-free) versus non-cleansed (normal) vetiver plants, Biochem. Syst. Ecol., 32, 2004, 1137-1144.) NIST Spectra nist ri
      1533 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min) =>3C/min =>210C =>40C/min =>240C (4min); CAS no: 189165795; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 20, 2006, 2823-2836.) NIST Spectra nist ri
      1710 (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: 200 C; CAS no: 189165795; Active phase: Supelcowax-10; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Martinez, J.; Rosa, P.T.V.; Menut, C.; Leydet, A.; Brat, P.; Pallet, D.; Meireles, M.A.A., Valorization of Brazilian vetiver (Vetiveria zizanioides (L.) Nash ex Small) oil, J. Agric. Food Chem., 52, 2004, 6578-6584.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 279.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.8±0.8 kJ/mol
Flash Point: 110.5±15.2 °C
Index of Refraction: 1.499
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17594.85
ACD/KOC (pH 5.5): 38056.94
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17594.85
ACD/KOC (pH 7.4): 38056.94
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 29.9±5.0 dyne/cm
Molar Volume: 226.5±5.0 cm3

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