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| CAS No.: | 928-81-4 |
|---|---|
| Name: | 6-oxohexanoic acid |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C6H10O3 |
| Molecular Weight: | 130.144 |
| Synonyms: | 5-Formylpentanoic acid;5-Formylvaleric acid;6-Oxocaproicacid;6-Oxohexanoic acid;Adipic acid hemialdehyde;Adipic acid semialdehyde;Adipic semialdehyde;d-Formylvaleric acid;Adipaldehydicacid (6CI,7CI,8CI); |
| Density: | 1.088 g/cm3 |
| Melting Point: | 85 °C(Solv: ethanol (64-17-5)) |
| Boiling Point: | 263.7 °C at 760 mmHg |
| Flash Point: | 127.5 °C |
| PSA: | 54.37000 |
| LogP: | 0.83030 |
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- Total:28 Page 1 of 1 1
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Specification
The Hexanoic acid, 6-oxo- with CAS registry number of 928-81-4 is also known as Hexan-1-one-6-carboxylate. The IUPAC name is 6-Oxohexanoic acid. In addition, the formula is C6H10O3 and the molecular weight is 130.14.
Physical properties about Hexanoic acid, 6-oxo- are: (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 4.03; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.441; (11)Molar Refractivity: 31.59 cm3; (12)Molar Volume: 119.5 cm3; (13)Surface Tension: 40.5 dyne/cm; (14)Density: 1.088 g/cm3; (15)Flash Point: 127.5 °C; (16)Enthalpy of Vaporization: 55.21 kJ/mol; (17)Boiling Point: 263.7 °C at 760 mmHg; (18)Vapour Pressure: 0.00297 mmHg at 25 °C.
Preparation of Hexanoic acid, 6-oxo-: it is prepared by reaction of 2-hydroxy-cyclohexanone. The reaction needs reagent NaIO4 and solvents tetrahydrofuran, H2O at the temperature of 25 °C for 16 hours. The yield is about 81%.
Uses of Hexanoic acid, 6-oxo-: it is used to produce 6-oxa-bicyclo[3.2.0]heptan-7-one. The reaction occurs with reagents 2-chloro-1-methylpyridinium iodide, Et3N and solvent acetonitrile at 25 °C. The yield is about 55%.
![Hexanoic acid, 6-oxo- is used to produce 6-oxa-bicyclo[3.2.0]heptan-7-one.](/UserFilesUpload/Uses of Hexanoic acid, 6-oxo-.png)
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C(CCC(=O)O)CC=O
2. InChI: InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)
3. InChIKey: PNPPVRALIYXJBW-UHFFFAOYSA-N