Isononanoic acid (26896-18-4)

The Isononanoic acid, with the CAS registry number 26896-18-4, is also known as 7-Methyloctanoic acid. Its EINECS registry number is 248-092-3. This chemical's molecular formula is C₉H₁₈O₂ and molecular weight is 158.24. Its IUPAC name is called 7-methyloctanoic acid. This chemical is clear, colourless liquid.

Physical properties of Isononanoic acid: (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)Index of Refraction: 1.439; (13)Molar Refractivity: 45.26 cm³; (14)Molar Volume: 172 cm³; (15)Surface Tension: 32 dyne/cm; (16)Density: 0.919 g/cm³; (17)Flash Point: 129.7 °C; (18)Enthalpy of Vaporization: 54.04 kJ/mol; (19)Boiling Point: 253.4 °C at 760 mmHg; (20)Vapour Pressure: 0.0057 mmHg at 25°C.

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