ISONONANOIC ACID

The Octanoic acid, 7-methyl-, with the CAS registry number 693-19-6, is also known as 7-Methyl-octanoic acid. This chemical's molecular formula is C₉H₁₈O₂ and molecular weight is 158.24. What's more, its IUPAC name is 7-Methyloctanoic acid.

Physical properties about Octanoic acid, 7-methyl- are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 0.66; (5)ACD/BCF (pH 5.5): 27.89; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 224.1; (8)ACD/KOC (pH 7.4): 3.6; (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 of Octanoic acid, 7-methyl-: this chemical is prepared by 7-Methyl-6-oxo-octanoic acid by heating. This reaction needs reagents KOH and N₂H₄•H₂O. Meanwhile, it needs solvent Bis-(2-hydroxy-ethyl) ether. The reaction time is 23 hours. The yield is about 93 %.

Uses of Octanoic acid, 7-methyl-: it is used to produce other chemicals. For example, it is used to produce 3-Hydroxy-2-(7-methyl-octanoylamino)-propionic acid methyl ester. The reaction needs reagent DCC and solvent CH₂Cl₂. The yield is about 53 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCCCCC(C)C
(2) InChI: InChI=1/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
(3) InChIKey: XZOYHFBNQHPJRQ-UHFFFAOYAX