ChemSpider 2D Image | trans-methyl 4-hydroxymethylcyclohexanecarboxylate | C9H16O3

trans-methyl 4-hydroxymethylcyclohexanecarboxylate

  • Molecular FormulaC9H16O3
  • Average mass172.221 Da
  • Monoisotopic mass172.109940 Da
  • ChemSpider ID21397159

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

110928-44-4 [RN]
Cyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester, trans- [ACD/Index Name]
methyl (1r,4r)-4-(hydroxymethyl)cyclohexane-1-carboxylate
Methyl trans-4-(hydroxymethyl)cyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-trans-4-(hydroxymethyl)cyclohexancarboxylat [German] [ACD/IUPAC Name]
trans-4-(Hydroxyméthyl)cyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
trans-methyl 4-hydroxymethylcyclohexanecarboxylate
(1R,4R)-4-(hydroxymethyl)cyclohexanecarboxylic acid methyl ester
(1r,4r)-methyl 4-(hydroxymethyl)cyclohexanecarboxylate
(1R,4R)-Methyl4-(hydroxymethyl)cyclohexanecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R58V1A8V4H [DBID]
CCRIS 4693 [DBID]
UNII:R58V1A8V4H [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 250.7±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±6.0 kJ/mol
    Flash Point: 99.8±12.6 °C
    Index of Refraction: 1.464
    Molar Refractivity: 44.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.73
    ACD/KOC (pH 5.5): 164.10
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.73
    ACD/KOC (pH 7.4): 164.10
    Polar Surface Area: 47 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 162.6±3.0 cm3

    Click to predict properties on the Chemicalize site


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