Isooctanoic acid (25103-52-0)

The Isooctanoic acid, with CAS registry number 25103-52-0, has the systematic name of 6-methylheptanoic acid. Besides this, it is also called heptanoic acid, 6-methyl-. And the chemical formula of this chemical is C₈H₁₆O₂. What's more, its EINECS is 246-617-0.

Physical properties of Isooctanoic acid: (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 to produce 6-methyl-heptanoyl chloride. This reaction will need reagent SOCl₂.

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

The toxicity data is as follows: