4-[(2S)-2-Methylbutyl]benzoic acid (62614-46-4)

The CAS register number of 4-[(2S)-2-Methylbutyl]benzoic acid is 62614-46-4. The systematic name about this chemical is 4-[(2S)-2-methylbutyl]benzoic acid. The molecular formula about this chemical is C₁₂H₁₆O₂ and the molecular weight is 192.25.

Physical properties about 4-[(2S)-2-Methylbutyl]benzoic acid are: (1)ACD/LogP: 4.30; (2)ACD/LogD (pH 5.5): 3.12; (3)ACD/LogD (pH 7.4): 1.5; (4)ACD/BCF (pH 5.5): 72.87; (5)ACD/BCF (pH 7.4): 1.74; (6)ACD/KOC (pH 5.5): 348; (7)ACD/KOC (pH 7.4): 8.3; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 37.3Ų; (12)Index of Refraction: 1.524; (13)Molar Refractivity: 56.58 cm³; (14)Molar Volume: 184.6 cm³; (15)Polarizability: 22.43x10^-24cm³; (16)Surface Tension: 39.4 dyne/cm; (17)Enthalpy of Vaporization: 58.01 kJ/mol; (18)Boiling Point: 308.7 °C at 760 mmHg; (19)Vapour Pressure: 0.000289 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1ccc(C[C@@H](C)CC)cc1
(2)InChI: InChI=1/C12H16O2/c1-3-9(2)8-10-4-6-11(7-5-10)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)/t9-/m0/s1
(3)InChIKey: OOJNHQQNTIEJDO-VIFPVBQEBY
(4)Std. InChI: InChI=1S/C12H16O2/c1-3-9(2)8-10-4-6-11(7-5-10)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)/t9-/m0/s1
(5)Std. InChIKey: OOJNHQQNTIEJDO-VIFPVBQESA-N