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CAS No.: | 42288-08-4 |
---|---|
Name: | 3-METHYL-3-(4-METHYLPHENYL)BUTANOIC ACID |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C12H16O2 |
Molecular Weight: | 192.258 |
Synonyms: | Hydrocinnamicacid, β,β-trimethyl- (6CI);3-Methyl-3-(4-methylphenyl)butanoicacid; |
Density: | 1.047 g/cm3 |
Melting Point: | 75℃ |
Boiling Point: | 306.5 °C at 760 mmHg |
Flash Point: | 203.6 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 37.30000 |
LogP: | 2.74730 |
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The Benzenepropanoic acid, β,β,4-trimethyl-, with the CAS registry number 42288-08-4, is also known as ZINC02518298. This chemical's molecular formula is C12H16O2 and molecular weight is 192.2542. Its IUPAC name is called 3-methyl-3-(4-methylphenyl)butanoate.
Physical properties of Benzenepropanoic acid, β,β,4-trimethyl-: (1)ACD/LogP: 3.00; (2)ACD/LogD (pH 5.5): 2.16; (3)ACD/LogD (pH 7.4): 0.36; (4)ACD/BCF (pH 5.5): 16.14; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 147.12; (7)ACD/KOC (pH 7.4): 2.34; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.518; (12)Molar Refractivity: 55.66 cm3; (13)Molar Volume: 183.5 cm3; (14)Surface Tension: 37.6 dyne/cm; (15)Density: 1.047 g/cm3; (16)Flash Point: 203.6 °C; (17)Enthalpy of Vaporization: 57.76 kJ/mol; (18)Boiling Point: 306.5 °C at 760 mmHg; (19)Vapour Pressure: 0.000336 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)C(C)(C)CC(=O)[O-]
(2)InChI: InChI=1S/C12H16O2/c1-9-4-6-10(7-5-9)12(2,3)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)/p-1
(3)InChIKey: LXMASNUOAKLCJK-UHFFFAOYSA-M