Propanoic acid, 2-oxo-,3-methylbutyl ester supplier

Name
ISOAMYL PYRUVATE
EINECS 231-934-9
CAS No. 7779-72-8
Article Data5
CAS DataBase
Density 0.979 g/cm³
Solubility
Melting Point
Formula C₈H₁₄O₃
Boiling Point 205.2 °C at 760 mmHg
Molecular Weight 158.197
Flash Point 77.1 °C
Transport Information UN 3464
Appearance Colorless to Faint Yellow
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Pyruvicacid, isopentyl ester (8CI);Isopentyl alcohol, pyruvate;Isoamyl pyruvate;
PSA 43.37000
LogP 1.16470

Propanoic acid, 2-oxo-,3-methylbutyl ester 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 %.

Propanoic acid, 2-oxo-,3-methylbutyl ester can be prepared by lactic acid isopentyl ester

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

Product Name

ISOAMYL PYRUVATE

Propanoic acid, 2-oxo-,3-methylbutyl ester Specification

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