The Propanoic acid, 2-oxo-,butyl ester, with the CAS registry number 20279-44-1, is also known as Pyruvic acid butyl ester. It belongs to the product category of Pyruvic Acid Series. This chemical's molecular formula is C7H12O3 and molecular weight is 144.17. What's more, its systematic name is butyl 2-oxopropanoate. It is used as raw materials for manufacturing pharmaceutical and intermediates of pesticide.
Physical properties of Propanoic acid, 2-oxo-,butyl ester are: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 4.11; (6)ACD/BCF (pH 7.4): 4.11; (7)ACD/KOC (pH 5.5): 95.8; (8)ACD/KOC (pH 7.4): 95.8; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 36.28 cm3; (15)Molar Volume: 144.6 cm3; (16)Polarizability: 14.38×10-24cm3; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 0.996 g/cm3; (19)Flash Point: 71.4 °C; (20)Enthalpy of Vaporization: 42.72 kJ/mol; (21)Boiling Point: 191 °C at 760 mmHg; (22)Vapour Pressure: 0.525 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)OCCCC)C
(2)Std. InChI: InChI=1S/C7H12O3/c1-3-4-5-10-7(9)6(2)8/h3-5H2,1-2H3
(3)Std. InChIKey: ZAZUOXBHFXAWMD-UHFFFAOYSA-N
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