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CAS No.: | 6640-78-4 |
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Name: | Benzoic acid, 3-methyl-, (2-methylpropyl) ester |
Molecular Structure: | |
Formula: | C12H16O2 |
Molecular Weight: | 192.258 |
Synonyms: | Isobutylm-methylbenzoate;Isobutyl m-toluate;NSC 17902; |
Density: | 0.993 g/cm3 |
Boiling Point: | 265.2 °C at 760 mmHg |
Flash Point: | 116.7 °C |
PSA: | 26.30000 |
LogP: | 2.80780 |
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The Benzoic acid,3-methyl-, 2-methylpropyl ester, with the CAS registry number 6640-78-4, is also known as m-Toluic acid, 2-methylpropyl ester. This chemical's molecular formula is C12H16O2 and molecular weight is 192.25424. Its IUPAC name is called 2-methylpropyl 3-methylbenzoate.
Physical properties of Benzoic acid,3-methyl-, 2-methylpropyl ester: (1)ACD/LogP: 4.07; (2)ACD/LogD (pH 5.5): 4.07; (3)ACD/LogD (pH 7.4): 4.07; (4)ACD/BCF (pH 5.5): 724.85; (5)ACD/BCF (pH 7.4): 724.85; (6)ACD/KOC (pH 5.5): 3881.22; (7)ACD/KOC (pH 7.4): 3881.22; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.497; (11)Molar Refractivity: 56.7 cm3; (12)Molar Volume: 193.4 cm3; (13)Surface Tension: 33.7 dyne/cm; (14)Density: 0.993 g/cm3; (15)Flash Point: 116.7 °C; (16)Enthalpy of Vaporization: 50.31 kJ/mol; (17)Boiling Point: 265.2 °C at 760 mmHg; (18)Vapour Pressure: 0.00929 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC(=C1)C(=O)OCC(C)C
(2)InChI: InChI=1S/C12H16O2/c1-9(2)8-14-12(13)11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3
(3)InChIKey: DVLDXZFSLYUGHD-UHFFFAOYSA-N