-
Name
(S)-2,3-Dimethylbutanoicacid
- EINECS
- CAS No. 15071-34-8
- Article Data14
- CAS DataBase
- Density 0.944 g/cm3
- Solubility
- Melting Point
- Formula C6H12O2
- Boiling Point 190.7 °C at 760 mmHg
- Molecular Weight 116.16
- Flash Point 83.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Butanoicacid, 2,3-dimethyl-, (S)-;Butyric acid, 2,3-dimethyl-, (S)- (8CI);(S)-(+)-2,3-Dimethylbutanoic acid;(S)-(+)-2,3-Dimethylbutyric acid;(S)-2,3-Dimethylbutanoic acid;
- PSA 37.30000
- LogP 1.36310
(S)-2,3-Dimethylbutanoic acid Specification
The systematic name of (S)-2,3-Dimethylbutanoic acid is (2S)-2,3-dimethylbutanoic acid. With the CAS registry number 15071-34-8, it is also named as Butanoic acid,2,3-dimethyl-, (2S)-. In addition, its molecular formula is C6H12O2 and its molecular weight is 116.16.
The other characteristics of (S)-2,3-Dimethylbutanoic acid can be summarized as: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): -1.09; (5)ACD/BCF (pH 5.5): 1.32; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.69; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 2; (10)H bond donors: 1; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.423; (14)Molar Refractivity: 31.32 cm3; (15)Molar Volume: 122.9 cm3; (16)Polarizability: 12.41×10-24cm3; (17)Surface Tension: 29.8 dyne/cm; (18)Density: 0.944 g/cm3; (19)Flash Point: 83.4 °C; (20)Enthalpy of Vaporization: 47.06 kJ/mol; (21)Boiling Point: 190.7 °C at 760 mmHg; (22)Vapour Pressure: 0.236 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)[C@@H](C)C(C)C
(2)InChI:InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1
(3)InChIKey:XFOASZQZPWEJAA-YFKPBYRVBH
(4)Std. InChI:InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1
(5)Std. InChIKey:XFOASZQZPWEJAA-YFKPBYRVSA-N
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