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

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Name

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

EINECS N/A
CAS No. 62614-46-4 Density 1.041 g/cm3
PSA 37.30000 LogP 2.97340
Solubility N/A Melting Point N/A
Formula C12H16O2 Boiling Point 308.7 °C at 760 mmHg
Molecular Weight 192.258 Flash Point 147.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 62614-46-4 (4-[(2S)-2-Methylbutyl]benzoic acid) Hazard Symbols N/A
Synonyms

4-[(2S)-2-Methylbutyl]benzoic acid;Benzoic acid, 4-[(2S)-2-methylbutyl]-

 

4-[(2S)-2-Methylbutyl]benzoic acid Specification

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: 37.3Å2; (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

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