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CAS No.: | 35288-13-2 |
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Name: | 4-cyclohexyl-gamma-oxobenzenebutyric acid |
Article Data: | 12 |
Molecular Structure: | |
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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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. |