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| CAS No.: | 874-61-3 |
|---|---|
| Name: | 4-Oxocyclohexanecarboxylic acid |
| Article Data: | 40 |
| Molecular Structure: | |
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| Formula: | C7H10O3 |
| Molecular Weight: | 142.155 |
| Synonyms: | 4-Ketocyclohexanecarboxylicacid;4-Ketocyclohexylcarboxylic acid;4-Oxo-1-cyclohexanecarboxylic acid;4-Oxocyclohexanecarboxylic acid;Cyclohexanone-4-carboxylic acid; |
| Density: | 1.233 g/cm3 |
| Melting Point: | 65-71℃ |
| Boiling Point: | 309.7 °C at 760 mmHg |
| Flash Point: | 155.3 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 22-41 |
| Safety: | 26-39 |
| PSA: | 54.37000 |
| LogP: | 0.83030 |
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Specification
The CAS register number of Cyclohexanecarboxylicacid, 4-oxo- is 874-61-3. It also can be called as 4-Oxocyclohexanecarboxylic acid and the IUPAC name about this chemical is 4-oxocyclohexane-1-carboxylic acid. The molecular formula about this chemical is C7H10O3 and the molecular weight is 142.15. It belongs to the following product categories which include Drug Intermediates; Carboxylic Acids; Carboxylic Acids; Ring Systems and so on.
Physical properties about Cyclohexanecarboxylicacid, 4-oxo- are: (1)ACD/LogP: -0.25; (2)ACD/LogD (pH 5.5): -1.35; (3)ACD/LogD (pH 7.4): -3.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.37; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 43.37Å2; (12)Index of Refraction: 1.5; (13)Molar Refractivity: 33.9 cm3; (14)Molar Volume: 115.2 cm3; (15)Polarizability: 13.44x10-24cm3; (16)Surface Tension: 49.8 dyne/cm; (17)Enthalpy of Vaporization: 60.54 kJ/mol; (18)Boiling Point: 309.7 °C at 760 mmHg; (19)Vapour Pressure: 0.00014 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CCC(C(=O)O)CC1
(2)InChI: InChI=1/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)
(3)InChIKey: OWLXUYGCLDGHJJ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)
(5)Std. InChIKey: OWLXUYGCLDGHJJ-UHFFFAOYSA-N