ChemSpider 2D Image | (2E)-3-[(4R,7S)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid | C15H22O2

(2E)-3-[(4R,7S)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID24846714

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2E)-3-[(4R,7S)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid [ACD/IUPAC Name]
(2E)-3-[(4R,7S)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(4R,7S)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(4R,7S)-3,7-diméthyl-2,4,5,6,7,7a-hexahydro-1H-indén-4-yl]-2-méthylacrylique [French] [ACD/IUPAC Name]
Valerenic acid

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1850 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 3569106; Active phase: NB-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Orav, A.; Raal, A.; Arak, E.; Muurisepp, M.; Kailas, T., Composition of the essential oil of Artemisia absinthium L. of different geographical origin, Proc. Est. Acad. Sci. Chem., 55(3), 2006, 155-165.) NIST Spectra nist ri
      1831 (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: 6 K/min; Start T: 60 C; End T: 300 C; CAS no: 3569106; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bos, R.; Woerdenbag, H.J.; Hendriks, H.; Scheffer, J.J.C., Composition of the essential oils from underground parts of Valeriana officinalis L. s.l. and several closely related taxa, Flavour Fragr. J., 12, 1997, 359-370.) NIST Spectra nist ri
      1865 (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: 3569106; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raal, A.; Orav, A.; Arak, E.; Kailas, T.; Muurisepp, M., Variation in the composition of the essential oil of Valeriana officinalis L. roots from Estonia, Proc. Est. Acad. Sci. Chem., 56(2), 2007, 67-74.) NIST Spectra nist ri
      1862.5 (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: 3569106; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zizovic, I.; Stamenic, M.; Ivanovic, J.; Orlovic, A.; Ristic, M.; Djordjevic, S.; Petrovic, S.D.; Skala, D., Supercritical carbon dioxide extraction of sesquiterpenes from valerian root, J. Supercrit. Fluids, 43, 2007, 249-258.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 374.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 68.3±6.0 kJ/mol
Flash Point: 274.2±13.0 °C
Index of Refraction: 1.529
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 375.41
ACD/KOC (pH 5.5): 1519.44
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 6.18
ACD/KOC (pH 7.4): 25.02
Polar Surface Area: 37 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 221.1±5.0 cm3

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