(alphaR)-alpha-(1-Methylethyl)benzeneacetic acid (13491-13-9)

The (alphaR)-alpha-(1-Methylethyl)benzeneacetic acid, with the CAS registry number 13491-13-9, is also known as (R)-2-Phenyl-3-methylbutanoic acid. This chemical's molecular formula is C₁₁H₁₄O₂ and molecular weight is 178.23. Its IUPAC name is called 3-methyl-2-phenylbutanoic acid.

Physical properties of (alphaR)-alpha-(1-Methylethyl)benzeneacetic acid: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.47; (4)ACD/LogD (pH 7.4): -0.31; (5)ACD/BCF (pH 5.5): 3.84; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 39.99; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.523; (13)Molar Refractivity: 51.22 cm³; (14)Molar Volume: 167.5 cm³; (15)Surface Tension: 39.9 dyne/cm; (16)Density: 1.063 g/cm³; (17)Flash Point: 179.2 °C; (18)Enthalpy of Vaporization: 55.02 kJ/mol; (19)Boiling Point: 282 °C at 760 mmHg; (20)Vapour Pressure: 0.00163 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C(C1=CC=CC=C1)C(=O)O
(2)InChI: InChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
(3)InChIKey: HDLQGISFYDYWFJ-UHFFFAOYSA-N