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Pentanoic acid, 2-methyl-, 2-ethylhexyl ester

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  • Name Pentanoic acid, 2-methyl-, 2-ethylhexyl ester
  • EINECSN/A
  • CAS No. 6641-73-2
  • Density0.865 g/cm3
  • PSA26.30000
  • LogP4.18220
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC14H28O2
  • Boiling Point256.3 °C at 760 mmHg
  • Molecular Weight228.37
  • Flash Point115.6 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 6641-73-2 (2-ethylhexyl 2-methylpentanoate)
  • Hazard SymbolsN/A
  • SynonymsN/A

Pentanoic acid, 2-methyl-, 2-ethylhexyl ester Specification

The Pentanoic acid, 2-methyl-, 2-ethylhexyl ester, with the CAS registry number 6641-73-2, is also known as Valeric acid, 2-methyl-, 2-ethylhexyl ester (8CI). This chemical's molecular formula is C14H28O2 and molecular weight is 228.37. What's more, its systematic name is 2-Ethylhexyl 2-methylpentanoate.

Physical properties of Pentanoic acid, 2-methyl-, 2-ethylhexyl ester are: (1)ACD/LogP: 5.65; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 10; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.433; (8)Molar Refractivity: 68.6 cm3; (9)Molar Volume: 263.8 cm3; (10)Polarizability: 27.19×10-24 cm3; (11)Surface Tension: 28.3 dyne/cm; (12)Density: 0.865 g/cm3; (13)Flash Point: 115.6 °C; (14)Enthalpy of Vaporization: 49.38 kJ/mol; (15)Boiling Point: 256.3 °C at 760 mmHg; (16)Vapour Pressure: 0.0155 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(CCCC)CC)C(C)CCC
(2)InChI: InChI=1/C14H28O2/c1-5-8-10-13(7-3)11-16-14(15)12(4)9-6-2/h12-13H,5-11H2,1-4H3
(3)InChIKey: URLXXEYFQAJCPZ-UHFFFAOYSA-N

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