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Heptanoic acid,3-ethyl-

  • Name Heptanoic acid,3-ethyl-
  • EINECSN/A
  • CAS No. 14272-47-0
  • Density0.919 g/cm3
  • PSA37.30000
  • LogP2.67750
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC9H18O2
  • Boiling Point253.4 °C at 760 mmHg
  • Molecular Weight158.241
  • Flash Point129.7 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 14272-47-0 (3-ETHYLHEPTANOIC ACID)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data2

Heptanoic acid,3-ethyl- Specification

The Heptanoic acid,3-ethyl-, with the CAS registry number 14272-47-0, is also known as 3-Ethylheptanoic acid which is its IUPAC name. It is a kind of organics, and should be stored in the dry and cool environment. This chemical's molecular formula is C9H18O2 and molecular weight is 158.24.

Physical properties of Heptanoic acid,3-ethyl- are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 0.68; (5)ACD/BCF (pH 5.5): 28.73; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 230.81; (8)ACD/KOC (pH 7.4): 3.72; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.439; (14)Molar Refractivity: 45.26 cm3; (15)Molar Volume: 172 cm3; (16)Polarizability: 17.94×10-24 cm3; (17)Surface Tension: 32 dyne/cm; (18)Density: 0.919 g/cm3; (19)Flash Point: 129.7 °C; (20)Enthalpy of Vaporization: 54.04 kJ/mol; (21)Boiling Point: 253.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0057 mmHg at 25 °C.

Preparation: this chemical can be prepared by butyllithium and pent-2t-enoic acid at the temperature of -70 °C. This reaction will need solvent tetrahydrofuran.

Preparation of Heptanoic acid,3-ethyl- can be prepared by butyllithium and pent-2t-enoic acid at the temperature of -70 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(CC)CC(=O)O
(2)InChI: InChI=1S/C9H18O2/c1-3-5-6-8(4-2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
(3)InChIKey: MCLMZMISZCYBBG-UHFFFAOYSA-N

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