ChemSpider 2D Image | Methyl trans-4-formylcyclohexanecarboxylate | C9H14O3

Methyl trans-4-formylcyclohexanecarboxylate

  • Molecular FormulaC9H14O3
  • Average mass170.206 Da
  • Monoisotopic mass170.094299 Da
  • ChemSpider ID28290177

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

54274-80-5 [RN]
Cyclohexanecarboxylic acid, 4-formyl-, methyl ester, trans- [ACD/Index Name]
Methyl trans-4-formylcyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-trans-4-formylcyclohexancarboxylat [German] [ACD/IUPAC Name]
trans-4-Formylcyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
(1r,4r)-methyl 4-formylcyclohexanecarboxylate
(1r,4r)-methyl??4-formylcyclohexanecarboxylate,
(1r,4r)methyl-4-formylcyclohexanecarboxylate
(1r,4r)-methyl-4-formylcyclohexanecarboxylate
(1R,4R)-Methyl4-formylcyclohexanecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 236.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.3±3.0 kJ/mol
    Flash Point: 96.8±25.4 °C
    Index of Refraction: 1.512
    Molar Refractivity: 45.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.16
    ACD/KOC (pH 5.5): 127.89
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.16
    ACD/KOC (pH 7.4): 127.89
    Polar Surface Area: 43 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 150.6±3.0 cm3

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