Isononanol (9CI) (27458-94-2)

The Isononyl alcohol with the cas number 27458-94-2 is also called Oxocol 900. Both the systematic name and IUPAC name are 7-methyloctan-1-ol. Its EINECS registry number is 248-471-3. The molecular formula is C₉H₂₀O. The chemical is a kind of alcohol.

The properties of the chemical are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 206.29; (6)ACD/BCF (pH 7.4): 206.29; (7)ACD/KOC (pH 5.5): 1578.75; (8)ACD/KOC (pH 7.4): 1578.75; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 45.23 cm³; (15)Molar Volume: 174.9 cm³; (16)Polarizability: 17.93×10^-24cm³; (17)Surface Tension: 28.5 dyne/cm; (18)Enthalpy of Vaporization: 51.45 kJ/mol; (19)Vapour Pressure: 0.0575 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OCCCCCCC(C)C
(2)InChI: InChI=1/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3
(3)InChIKey: QDTDKYHPHANITQ-UHFFFAOYAJ