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| CAS No.: | 816-66-0 |
|---|---|
| Name: | 4-Methyl-2-oxovaleric acid |
| Article Data: | 98 |
| Molecular Structure: | |
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| Formula: | C6H10O3 |
| Molecular Weight: | 130.144 |
| Synonyms: | Valericacid, 4-methyl-2-oxo- (8CI);2-Ketoisocaproic acid;2-Oxo-4-methylpentanoicacid;2-Oxo-4-methylvaleric acid;2-Oxoisocaproic acid;2-Oxoleucine;2-keto-4-Methylvaleric acid;4-Methyl-2-oxopentanoic acid;Ketoleucine;a-Ketoisocapronic acid;a-Oxoisocaproic acid; |
| EINECS: | 212-435-5 |
| Density: | 1.085 g/cm3 |
| Melting Point: | 8-10 °C |
| Boiling Point: | 265.2 °C at 760 mmHg |
| Flash Point: | 128.5 °C |
| Solubility: | Soluble in water. |
| Hazard Symbols: |
 C
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| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3265 8/PG 3 |
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Specification
The IUPAC name of Pentanoic acid,4-methyl-2-oxo- is 4-methyl-2-oxopentanoic acid. With the CAS registry number 816-66-0, it is also named as 4-Methyl-2-oxovaleric acid. In addition, this chemical is an intermediate in the metabolism of leucine which should be stored in sealed place at 2-8 °C.
The other characteristics of this product can be summarized as: (1)EINECS: 212-435-5; (2)ACD/LogP: 0.21; (3)# of Rule of 5 Violations: 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.86; (7)ACD/KOC (pH 7.4): 1; (8)H bond acceptors: 3; (9)H bond donors: 1; (10)Freely Rotating Bonds: 4; (11)Index of Refraction: 1.439; (12)Molar Refractivity: 31.55 cm3; (13)Molar Volume: 119.8 cm3; (14)Surface Tension: 38.6 dyne/cm; (15)Density: 1.085 g/cm3; (16)Flash Point: 128.5 °C; (17)Melting point: 8-10 °C; (18)Enthalpy of Vaporization: 55.39 kJ/mol; (19)Boiling Point: 265.2 °C at 760 mmHg; (20)Vapour Pressure: 0.00269 mmHg at 25 °C.
Preparation of Pentanoic acid,4-methyl-2-oxo-: this chemical can be prepared by 4-Isobutylidene-oxazolidine-2,5-dione.
This reaction needs 5 % NaOH and Tetrahydrofuran at ambient temperature. The reaction time is 30 min. The yield is 95 %.
Uses of Pentanoic acid,4-methyl-2-oxo-: it is used as food additives. And it also can react with Carbamic acid benzyl ester to get 2-Benzyloxycarbonylamino-4-methyl-pent-2-enoic acid.
This reaction needs p-Toluenesulfonic acid and Benzene by heating for 4 hours. The yield is 79 %.
When you are using this chemical, please be cautious about it as the following: it may cause burns. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Besides, in case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES:CC(CCC=O)C(O)=O
(2)InChI:InChI=1/C6H10O3/c1-5(6(8)9)3-2-4-7/h4-5H,2-3H2,1H3,(H,8,9)
(3)InChIKey:HKHIDJPZKVXQFU-UHFFFAOYAW
(4)Std. InChI:InChI=1S/C6H10O3/c1-5(6(8)9)3-2-4-7/h4-5H,2-3H2,1H3,(H,8,9)
(5)Std. InChIKey:HKHIDJPZKVXQFU-UHFFFAOYSA-N: