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| CAS No.: | 7779-72-8 |
|---|---|
| Name: | ISOAMYL PYRUVATE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C8H14O3 |
| Molecular Weight: | 158.197 |
| Synonyms: | Pyruvicacid, isopentyl ester (8CI);Isopentyl alcohol, pyruvate;Isoamyl pyruvate; |
| EINECS: | 231-934-9 |
| Density: | 0.979 g/cm3 |
| Boiling Point: | 205.2 °C at 760 mmHg |
| Flash Point: | 77.1 °C |
| Appearance: | Colorless to Faint Yellow |
| Transport Information: | UN 3464 |
| PSA: | 43.37000 |
| LogP: | 1.16470 |
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- Total:8 Page 1 of 1 1
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Specification
The CAS registry number of Propanoic acid, 2-oxo-,3-methylbutyl ester is 7779-72-8. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances. This chemical is also named as Pyruvic acid, isopentyl ester. Its EINECS registry number is 231-934-9. In addition, its molecular formula is C8H14O3 and molecular weight is 158.19. Its systematic name and IUPAC name are the same which is called 3-methylbutyl 2-oxopropanoate.
Physical properties about Propanoic acid, 2-oxo-,3-methylbutyl ester are: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.46; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 7.56; (6)ACD/BCF (pH 7.4): 7.56; (7)ACD/KOC (pH 5.5): 148.03; (8)ACD/KOC (pH 7.4): 148.03; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5 ; (12)Index of Refraction: 1.419; (13)Molar Refractivity: 40.87 cm3; (14)Molar Volume: 161.5 cm3; (15)Surface Tension: 29.8 dyne/cm; (16)Density: 0.979 g/cm3; (17)Flash Point: 77.1 °C; (18)Enthalpy of Vaporization: 44.14 kJ/mol; (19)Boiling Point: 205.2 °C at 760 mmHg; (20)Vapour Pressure: 0.253 mmHg at 25°C.
Preparation: this chemical can be prepared by lactic acid isopentyl ester. This reaction will need reagents 4-benzoyloxy-2,2,6,6-tetramethylpiperidine-1-oxyl, 5percent aq. CH3COONa and solvent CH2Cl2. The yield is about 86 %.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)OCCC(C)C)C
(2)InChI: InChI=1/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3
(3)InChIKey: LBKWGGFVEDOVEP-UHFFFAOYAA