Benzenebutanoic acid,4-(1,1-dimethylethyl)-g-oxo- supplier

Name
4-(4-TERT-BUTYLPHENYL)-4-OXOBUTYRIC ACID
EINECS
CAS No. 35288-08-5
Article Data17
CAS DataBase
Density 1.088 g/cm³
Solubility
Melting Point 122-125 °C
Formula C₁₄H₁₈O₃
Boiling Point 402.6 °C at 760 mmHg
Molecular Weight 234.295
Flash Point 211.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Propionicacid, 3-p-tert-butylbenzoyl- (6CI);benzenebutanoic acid, 4-(1,1-dimethylethyl)-gamma-oxo-;4-(4-tert-Butylphenyl)-4-oxobutyric acid;4-(4-T-Butylphenyl)-4-oxobutyric acid;
PSA 54.37000
LogP 3.03160

Benzenebutanoic acid,4-(1,1-dimethylethyl)-g-oxo- Specification

The CAS register number of Benzenebutanoic acid,4-(1,1-dimethylethyl)-g-oxo- is 35288-08-5. The IUPAC name about this chemical is 4-(4-tert-butylphenyl)-4-oxobutanoic acid. The molecular formula about this chemical is C₁₄H₁₈O₃ and the molecular weight is 234.29.

Physical properties about Benzenebutanoic acid,4-(1,1-dimethylethyl)-g-oxo- are: (1)ACD/LogP: 2.98; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 0.2; (4)ACD/BCF (pH 5.5): 11.38; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 104.88; (7)ACD/KOC (pH 7.4): 1.65; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 43.37 Å²; (12)Index of Refraction: 1.52; (13)Molar Refractivity: 65.49 cm³; (14)Molar Volume: 215.2 cm³; (15)Polarizability: 25.96x10^-24cm³; (16)Surface Tension: 40.1 dyne/cm; (17)Density: 1.088 g/cm³; (18)Flash Point: 211.5 °C; (19)Enthalpy of Vaporization: 68.95 kJ/mol; (20)Boiling Point: 402.6 °C at 760 mmHg; (21)Vapour Pressure: 3.31E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)c1ccc(cc1)C(C)(C)C
(2)InChI: InChI=1/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
(3)InChIKey: XJHBTHNAMOUNRQ-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
(5)Std. InChIKey: XJHBTHNAMOUNRQ-UHFFFAOYSA-N

Product Name

4-(4-TERT-BUTYLPHENYL)-4-OXOBUTYRIC ACID

Benzenebutanoic acid,4-(1,1-dimethylethyl)-g-oxo- Specification

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