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Heptanoic acid,4-methyl-

  • Name Heptanoic acid,4-methyl-
  • EINECSN/A
  • CAS No. 3302-03-2
  • Density0.927 g/cm3
  • PSA37.30000
  • LogP2.28740
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC8H16O2
  • Boiling Point234.584 °C at 760 mmHg
  • Molecular Weight144.214
  • Flash Point116.564 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 3302-03-2 (4-METHYLHEPTANOIC ACID)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data6

Heptanoic acid,4-methyl- Specification

The Heptanoic acid,4-methyl-, with the CAS registry number 3302-03-2, is also known as 4-Methylheptanoic acid. This chemical's molecular formula is C8H16O2 and molecular weight is 144.21. It is an organic compound.

Physical properties of Heptanoic acid,4-methyl- are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 11; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 116; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 40.635 cm3; (15)Molar Volume: 155.592 cm3; (16)Polarizability: 16.109×10-24 cm3; (17)Surface Tension: 31.844 dyne/cm; (18)Density: 0.927 g/cm3; (19)Flash Point: 116.564 °C; (20)Enthalpy of Vaporization: 51.916 kJ/mol; (21)Boiling Point: 234.584 °C at 760 mmHg; (22)Vapour Pressure: 0.018 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCC(C)CCC(O)=O
(2)InChI: InChI=1/C8H16O2/c1-3-4-7(2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
(3)InChIKey: LXHFVSWWDNNDPW-UHFFFAOYAN

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