ChemSpider 2D Image | (1S,3S)-3-(Methoxycarbonyl)cyclohexanecarboxylic acid | C9H14O4

(1S,3S)-3-(Methoxycarbonyl)cyclohexanecarboxylic acid

  • Molecular FormulaC9H14O4
  • Average mass186.205 Da
  • Monoisotopic mass186.089203 Da
  • ChemSpider ID38238447

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,3S)-3-(Methoxycarbonyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3S)-3-(Methoxycarbonyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
1,3-Cyclohexanedicarboxylic acid, monomethyl ester, (1S,3S)- [ACD/Index Name]
Acide (1S,3S)-3-(méthoxycarbonyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
(1S*,3S*)-3-(Methoxycarbonyl)cyclohexanecarboxylic acid
1932436-38-8 [RN]
888709-73-7 [RN]
KS-9358
MFCD01311245

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 303.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±6.0 kJ/mol
    Flash Point: 118.3±19.4 °C
    Index of Refraction: 1.484
    Molar Refractivity: 44.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.65
    ACD/LogD (pH 7.4): -1.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 156.3±3.0 cm3

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