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63857-17-0

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Basic Information
CAS No.: 63857-17-0
Name: methyl 3-oxopropanoate
Article Data: 2
Molecular Structure:
Molecular Structure of 63857-17-0 (methyl 3-oxopropanoate)
Formula: C4H6O3
Molecular Weight: 102.09
Synonyms: Malonaldehydicacid, methyl ester (6CI);Methyl 2-formylacetate;
Density: 1.071 g/cm3
Boiling Point: 131.934 °C at 760 mmHg
Flash Point: 39.507 °C
PSA: 43.37000
LogP: -0.25160
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Specification

The Propanoic acid, 3-oxo-, methyl ester, with the CAS registry number 63857-17-0, is also known as Methyl 2-formylacetate. This chemical's molecular formula is C4H6O3 and molecular weight is 102.09. What's more, both its IUPAC name and systematic name are the same which is called Methyl 3-oxopropanoate.

Physical properties about Propanoic acid, 3-oxo-,methyl ester are: (1)ACD/LogP: -0.562; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.57; (4)ACD/LogD (pH 7.4): -1.07; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 11.46; (8)ACD/KOC (pH 7.4): 3.66; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12) Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.389; (14)Molar Refractivity: 22.542 cm3; (15)Molar Volume: 95.363 cm3; (16)Polarizability: 8.936×10-24cm3; (17)Surface Tension: 30.937 dyne/cm; (18)Density: 1.071 g/cm3; (19)Flash Point: 39.507 °C; (20)Enthalpy of Vaporization: 36.95 kJ/mol; (21)Boiling Point: 131.934 °C at 760 mmHg; (22)Vapour Pressure: 9.071 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=CCC(=O)OC
(2) InChI: InChI=1S/C4H6O3/c1-7-4(6)2-3-5/h3H,2H2,1H3
(3) InChIKey: AGADEVQOWQDDFX-UHFFFAOYSA-N