CAS No.13246-52-1,ETHYL PROPIONYL PYRUVATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13246-52-1
Name:	ETHYL PROPIONYL PYRUVATE
Article Data:	29

Formula:	C₈H₁₂O₄
Molecular Weight:	172.181
Synonyms:	2,4-Dioxohexanoicacid ethyl ester;Ethyl 2,4-dioxohexanoate;Ethyl propionylpyruvate;Ethyl b-propionylpyruvate;
EINECS:	236-228-4
Density:	1.087g/cm³
Boiling Point:	233.8 °C at 760 mmHg
Flash Point:	95.4 °C
PSA:	60.44000
LogP:	0.48780

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Specification

The Hexanoic acid,2,4-dioxo-, ethyl ester, with CAS registry number 13246-52-1, has the systematic name of ethyl 2,4-dioxohexanoate. Besides this, it is also called Ethyl propionyl pyruvate. And the chemical formula of this chemical is C₈H₁₂O₄. What's more, its EINECS is 236-228-4.

Physical properties of Hexanoic acid,2,4-dioxo-, ethyl ester: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): -0.38; (5)ACD/BCF (pH 5.5): 1.02; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.79; (8)ACD/KOC (pH 7.4): 6.87; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 60.44 Å²; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 40.94 cm³; (15)Molar Volume: 158.3 cm³; (16)Polarizability: 16.23×10^-24cm³; (17)Surface Tension: 35 dyne/cm; (18)Density: 1.087 g/cm³; (19)Flash Point: 95.4 °C; (20)Enthalpy of Vaporization: 47.05 kJ/mol; (21)Boiling Point: 233.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0548 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)OCC)CC(=O)CC
(2)InChI: InChI=1/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3
(3)InChIKey: JGFBKJBAYISHAG-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3
(5)Std. InChIKey: JGFBKJBAYISHAG-UHFFFAOYSA-N