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Cyclohexanepropanoicacid, methyl ester

  • Name Cyclohexanepropanoicacid, methyl ester
  • EINECS243-966-0
  • CAS No. 20681-51-0
  • Density0.943 g/cm3
  • PSA26.30000
  • LogP2.51990
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC10H18O2
  • Boiling Point214.9 °C at 760 mmHg
  • Molecular Weight170.252
  • Flash Point78.4 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 20681-51-0 (CYCLOHEXANEPROPIONIC ACID METHYL ESTER)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data42

Cyclohexanepropanoicacid, methyl ester Specification

The Cyclohexanepropanoicacid, methyl ester, with the CAS registry number 20681-51-0, is also known as Cyclohexanepropionicacid, methyl ester (8CI) and Methylcyclohexanepropionate. Its EINECS registry number is 243-966-0. This chemical's molecular formula is C10H18O2 and molecular weight is 170.25. What's more, both its IUPAC name and systematic name are the same which is called Methyl 3-cyclohexylpropanoate.

Physical properties about Cyclohexanepropanoicacid, methyl ester are: (1) ACD/LogP: 3.30; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.3; (4) ACD/LogD (pH 7.4): 3.3; (5) ACD/BCF (pH 5.5): 189.43; (6) ACD/BCF (pH 7.4): 189.43; (7) ACD/KOC (pH 5.5): 1485.28; (8) ACD/KOC (pH 7.4): 1485.28; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 26.3 Å2; (13) Index of Refraction: 1.444; (14) Molar Refractivity: 48.03 cm3; (15) Molar Volume: 180.5 cm3; (16) Polarizability: 19.04×10-24 cm3; (17) Surface Tension: 31.7 dyne/cm; (18) Density: 0.943 g/cm3; (19) Flash Point: 78.4 °C; (20) Enthalpy of Vaporization: 45.12 kJ/mol; (21) Boiling Point: 214.9 °C at 760 mmHg; (22) Vapour Pressure: 0.152 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)CCC1CCCCC1
(2) InChI: InChI=1/C10H18O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3
(3) InChIKey: PPALFHZGSIENQB-UHFFFAOYAH

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