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102617-49-2

Basic Information
CAS No.: 102617-49-2
Name: Cyclohexanepropanoic acid, a-(cyclohexylmethyl)-
Molecular Structure:
Molecular Structure of 102617-49-2 (Cyclohexanepropanoic acid, a-(cyclohexylmethyl)-)
Formula: C16H28O2
Molecular Weight: 252.397
Synonyms: 3-Cyclohexyl-2-(cyclohexylmethyl)propanoic acid;
Density: 0.991 g/cm3
Boiling Point: 380.9 °C at 760 mmHg
Flash Point: 181.3 °C
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Specification

The CAS registry number of Cyclohexanepropanoic acid, a-(cyclohexylmethyl)- is 102617-49-2. This chemical's molecular formula is C16H28O2 and molecular weight is 252.3923. What's more, its systematic name is 3-Cyclohexyl-2-(cyclohexylmethyl)propanoic acid.

Physical properties about Cyclohexanepropanoic acid, a-(cyclohexylmethyl)- are: (1) ACD/LogP: 5.78; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 5.04; (4) ACD/LogD (pH 7.4): 3.25; (5) ACD/BCF (pH 5.5): 2626.25; (6) ACD/BCF (pH 7.4): 42.83; (7) ACD/KOC (pH 5.5): 6010.16; (8) ACD/KOC (pH 7.4): 98.01; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 37.3 Å2; (13) Index of Refraction: 1.489; (14) Molar Refractivity: 73.46 cm3; (15) Molar Volume: 254.5 cm3; (16) Polarizability: 29.12×10-24 cm3; (17) Surface Tension: 38.9 dyne/cm; (18) Density: 0.991 g/cm3; (19) Flash Point: 181.3 °C; (20) Enthalpy of Vaporization: 69.07 kJ/mol; (21) Boiling Point: 380.9 °C at 760 mmHg; (22) Vapour Pressure: 7.41E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)C(CC1CCCCC1)CC2CCCCC2
(2) InChI: InChI=1/C16H28O2/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h13-15H,1-12H2,(H,17,18)
(3) InChIKey: HYWIEQGSJZPUNG-UHFFFAOYAW