94088-84-3

The Hexadecyl 6-methylheptanoate, with the CAS registry number of 94088-84-3, is also known as Cetyl isooctanoate. Its EINECS registry number is 302-087-3. This chemical's molecular formula is C₂₄H₄₈O₂ and molecular weight is 368.63672.

Physical properties about the Hexadecyl 6-methylheptanoate are: (1)ACD/LogP: 11.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.15; (4)ACD/LogD (pH 7.4): 11.15; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 114.97 cm³; (15)Molar Volume: 428.5 cm³; (16)Surface Tension: 30.7 dyne/cm; (17)Density: 0.86 g/cm³; (18)Flash Point: 203.7 °C; (19)Enthalpy of Vaporization: 65.9 kJ/mol; (20)Boiling Point: 407.2 °C at 760 mmHg; (21)Vapour Pressure: 7.7E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCCCCCCCCCC)CCCCC(C)C
(2) InChI: InChI=1/C24H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-24(25)21-18-17-20-23(2)3/h23H,4-22H2,1-3H3
(3) InChIKey: OIKBVOIOVNEVJR-UHFFFAOYAC