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35288-13-2

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Basic Information
CAS No.: 35288-13-2
Name: 4-cyclohexyl-gamma-oxobenzenebutyric acid
Article Data: 12
Molecular Structure:
Molecular Structure of 35288-13-2 (4-cyclohexyl-gamma-oxobenzenebutyric acid)
Formula: C16H20O3
Molecular Weight: 260.333
Synonyms: Propionicacid, 3-p-cyclohexylbenzoyl- (6CI);3-(4-Cyclohexylbenzoyl)propionic acid;4-cyclohexyl-gamma-oxobenzenebutyric acid;4-Cyclohexyl-α-oxobenzenebutanoic acid;
EINECS: 252-489-7
Density: 1.132 g/cm3
Boiling Point: 462.9 °C at 760 mmHg
Flash Point: 247.9 °C
PSA: 54.37000
LogP: 3.78180
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    Benzenebutanoic acid,4-cyclohexyl-g-oxo-

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  • 4-CYCLOHEXYL-?-OXOBENZENEBUTYRIC ACIDCAS

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    4-CYCLOHEXYL-?-OXOBENZENEBUTYRIC ACIDCAS

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    4-CYCLOHEXYL-?-OXOBENZENEBUTYRIC ACIDCASAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The CAS register number of Benzenebutanoic acid,4-cyclohexyl-g-oxo- is 35288-13-2. It also can be called as 3-(4-Cyclohexylbenzoyl)propionic acid and the IUPAC name about this chemical is 4-(4-cyclohexylphenyl)-4-oxobutanoic acid. The molecular formula about this chemical is C16H20O3 and the molecular weight is 260.3282.

Physical properties about Benzenebutanoic acid,4-cyclohexyl-g-oxo- are: (1)ACD/LogP: 3.81; (2)ACD/LogD (pH 5.5): 2.82; (3)ACD/LogD (pH 7.4): 1.02; (4)ACD/BCF (pH 5.5): 47.63; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 290.19; (7)ACD/KOC (pH 7.4): 4.56; (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: 1.547; (13)Molar Refractivity: 72.97 cm3; (14)Molar Volume: 229.8 cm3; (15)Polarizability: 28.92x10-24cm3; (16)Surface Tension: 46.5 dyne/cm; (17)Density: 1.132 g/cm3; (18)Flash Point: 247.9 °C; (19)Enthalpy of Vaporization: 76.29 kJ/mol; (20)Boiling Point: 462.9 °C at 760 mmHg; (21)Vapour Pressure: 2.29E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)c1ccc(cc1)C2CCCCC2
(2)InChI: InChI=1/C16H20O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,18,19)
(3)InChIKey: QFDYKCAHHQKPSB-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C16H20O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,18,19)
(5)Std. InChIKey: QFDYKCAHHQKPSB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1gm/kg (1000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 1360, 1974.