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57821-78-0

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Basic Information
CAS No.: 57821-78-0
Name: 4-OXO-4-(4-PROPYLPHENYL)BUTANOIC ACID
Article Data: 6
Molecular Structure:
Molecular Structure of 57821-78-0 (4-OXO-4-(4-PROPYLPHENYL)BUTANOIC ACID)
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: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 54.37000
LogP: 2.68660
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Specification

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