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Hexanoic acid, 6-oxo-

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Name

Hexanoic acid, 6-oxo-

EINECS N/A
CAS No. 928-81-4 Density 1.088 g/cm3
PSA 54.37000 LogP 0.83030
Solubility N/A Melting Point 85 °C(Solv: ethanol (64-17-5))
Formula C6H10O3 Boiling Point 263.7 °C at 760 mmHg
Molecular Weight 130.144 Flash Point 127.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 928-81-4 (6-oxohexanoic acid) Hazard Symbols N/A
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);

Article Data 18

Hexanoic acid, 6-oxo- 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%.

Hexanoic acid, 6-oxo- is prepared by reaction of 2-hydroxy-cyclohexanone.

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.

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

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