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CAS No.: | 57821-78-0 |
---|---|
Name: | 4-OXO-4-(4-PROPYLPHENYL)BUTANOIC ACID |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C13H16O3 |
Molecular Weight: | 220.26 |
Synonyms: | Propionicacid, 3-p-propylbenzoyl- (6CI);4-Oxo-4-(4-propylphenyl)butanoic acid; |
Density: | 1.112 g/cm3 |
Melting Point: | 117 °C |
Boiling Point: | 408.3 °C at 760 mmHg |
Flash Point: | 214.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 54.37000 |
LogP: | 2.68660 |
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The CAS register number of 4-Oxo-4-(4-propylphenyl)butanoic acid is 57821-78-0. It also can be called as Benzenebutanoic acid, g-oxo-4-propyl- and the systematic name about this chemical is 4-oxo-4-(4-propylphenyl)butanoic acid. The molecular formula about this chemical is C13H16O3 and the molecular weight is 220.26.
Physical properties about 4-Oxo-4-(4-propylphenyl)butanoic acid are: (1)ACD/LogP: 2.81; (2)ACD/LogD (pH 5.5): 1.83; (3)ACD/LogD (pH 7.4): 0.03; (4)ACD/BCF (pH 5.5): 8.42; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 84.27; (7)ACD/KOC (pH 7.4): 1.32; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 43.37Å2; (12)Index of Refraction: 1.531; (13)Molar Refractivity: 61.29 cm3; (14)Molar Volume: 197.9 cm3; (15)Polarizability: 24.29x10-24cm3; (16)Surface Tension: 44.1 dyne/cm; (17)Enthalpy of Vaporization: 69.62 kJ/mol; (18)Boiling Point: 408.3 °C at 760 mmHg; (19)Vapour Pressure: 2.13E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)c1ccc(cc1)CCC
(2)InChI: InChI=1/C13H16O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
(3)InChIKey: ARAPWKABKMIXFP-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C13H16O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
(5)Std. InChIKey: ARAPWKABKMIXFP-UHFFFAOYSA-N