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16206-40-9

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Basic Information
CAS No.: 16206-40-9
Name: 4-(2,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 16206-40-9 (4-(2,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid)
Formula: C13H16O3
Molecular Weight: 220.268
Synonyms: Propionic acid, 3-(2,5-dimethylbenzoyl)-2-methyl- (8CI);NSC 78726;3-(2,5-Dimethylbenzoyl)-2-methylpropionic acid;
Density: 1.112 g/cm3
Boiling Point: 392.3 °C at 760 mmHg
Flash Point: 205.2 °C
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Specification

The CAS register number of Benzenebutanoic acid, a,2,5-trimethyl-g-oxo- is 16206-40-9. It also can be called as 3-(2,5-Dimethylbenzoyl)-2-methylpropionic acid and the systematic name about this chemical is 4-(2,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid. The molecular formula about this chemical is C13H16O3 and the molecular weight is 220.26824.

Physical properties about Benzenebutanoic acid, a,2,5-trimethyl-g-oxo- are: (1)ACD/LogP: 2.55; (2)ACD/LogD (pH 5.5): 1.58; (3)ACD/LogD (pH 7.4):; (4)ACD/BCF (pH 5.5): 5.47; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 62.08; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 43.37 Å2; (12)Index of Refraction: 1.531; (13)Molar Refractivity: 61.35 cm3; (14)Molar Volume: 198 cm3; (15)Polarizability: 24.32x10-24cm3; (16)Surface Tension: 42.7 dyne/cm; (17)Density: 1.112 g/cm3; (18)Flash Point: 205.2 °C; (19)Enthalpy of Vaporization: 67.71 kJ/mol; (20)Boiling Point: 392.3 °C at 760 mmHg; (21)Vapour Pressure: 7.39E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(ccc1C)C)CC(C(=O)O)C
(2)InChI: InChI=1/C13H16O3/c1-8-4-5-9(2)11(6-8)12(14)7-10(3)13(15)16/h4-6,10H,7H2,1-3H3,(H,15,16)
(3)InChIKey: YZVXEXSBDIMRGV-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C13H16O3/c1-8-4-5-9(2)11(6-8)12(14)7-10(3)13(15)16/h4-6,10H,7H2,1-3H3,(H,15,16)
(5)Std. InChIKey: YZVXEXSBDIMRGV-UHFFFAOYSA-N