Isooctanoic acid

The CAS registry number of Isooctanoic acid is 25103-52-0. The IUPAC name is 6-methylheptanoic acid. It is also called Heptanoic acid, 6-methyl-. Its EINECS registry number is 246-617-0. In addition, the molecular formula is C₈H₁₆O₂ and the molecular weight is 144.211.

Physical properties of Isooctanoic acid are: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 0.12; (5)ACD/BCF (pH 5.5): 10.89; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 113.91; (8)ACD/KOC (pH 7.4): 1.83; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 40.63 cm³; (15)Molar Volume: 155.5 cm³; (16)Polarizability: 16.1×10^-24cm³; (17)Surface Tension: 31.8 dyne/cm; (18)Enthalpy of Vaporization: 51.92 kJ/mol; (19)Vapour Pressure: 0.0182 mmHg at 25°C.

Uses of Isooctanoic acid: It can be used in organic synthesis and the pharmaceutical industry. In addition, it can be used to produce 6-methyl-heptanoyl chloride. This reaction will need reagent DMF and SOCl₂. The reaction time is 24 hours at ambient temperature. The yield is about 85%.

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

The toxicity data is as follows: