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| CAS No.: | 3128-06-1 |
|---|---|
| Name: | 5-Oxohexanoate |
| Article Data: | 142 |
| Molecular Structure: | |
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| Formula: | C6H10O3 |
| Molecular Weight: | 130.144 |
| Synonyms: | Caproicacid, d-oxo- (4CI);4-Acetylbutyricacid;5-Ketocaproic acid;5-Ketohexanoic acid;5-Oxocaproic acid;5-Oxohexanoicacid;NSC 5281;g-Acetylbutyricacid;d-Ketocaproic acid;d-Ketohexanoic acid;d-Oxocaproic acid; |
| EINECS: | 221-511-7 |
| Density: | 1.09 g/cm3 |
| Melting Point: | 13-14 °C |
| Boiling Point: | 275.5 at 760 mmHg |
| Flash Point: | >110 °C |
| Solubility: | Slightly soluble in water, chloroform and methanol. |
| Hazard Symbols: | R36/38:Irritating to eyes and skin.; |
| Risk Codes: | 36/38 |
| Safety: | 26-36 |
| PSA: | 54.37000 |
| LogP: | 0.83030 |
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Specification
This chemical is called 5-Oxohexanoate, and it can also be named as 4-Acetylbutyric acid. With the molecular formula of C6H10O3, its molecular weight is 130.14. The CAS registry number of this chemical is 3128-06-1.
Other characteristics of the 5-Oxohexanoate can be summarised as followings: (1)ACD/LogP: -0.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.06; (4)ACD/LogD (pH 7.4): -2.86; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.4; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.439; (14)Molar Refractivity: 31.44 cm3; (15)Molar Volume: 119.3 cm3; (16)Polarizability: 12.46×10-24cm3; (17)Surface Tension: 38.7 dyne/cm; (18)Density: 1.09 g/cm3; (19)Enthalpy of Vaporization: 56.56 kJ/mol; (20)Boiling Point: 275.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00139 mmHg at 25°C.
Production method of this chemical: The 5-Oxohexanoate could be obtained by the reactant of 2-methyl-cyclopentanone. This reaction needs the reagents of copper(II) chloride, oxygen, and the solvent of acetic acid. The yield is 96 %. In addition, this reaction should be taken for 4 hours at the temperature of 80 °C.
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Uses of this chemical: The (+-)-6-methyl-tetrahydro-pyran-2-one could be obtained by the reactant of 5-Oxohexanoate. This reaction needs the reagent of aqu. NaBH4, and the solvent of H2O. The yield is 78 %. This reaction should be taken for 2 hours at the temperature of 10-20°C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes and skin. Wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(C)CCCC(=O)O
2.InChI: InChI=1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
3.InChIKey: MGTZCLMLSSAXLD-UHFFFAOYAE