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13937-08-1

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Basic Information
CAS No.: 13937-08-1
Name: DIETHYL 2-HYDROXYMALONATE
Molecular Structure:
Molecular Structure of 13937-08-1 (DIETHYL 2-HYDROXYMALONATE)
Formula: C7H12O5
Molecular Weight: 176.169
Synonyms: Propanedioicacid, hydroxy-, diethyl ester (9CI);Tartronic acid, diethyl ester (7CI,8CI);2-Hydroxymalonic acid diethyl ester;Diethyl hydroxymalonate;Diethyltartronate;
Density: 1.182 g/cm3
Melting Point: -2.5°C
Boiling Point: 223.5 °C at 760 mmHg
Flash Point: 87.7 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 72.83000
LogP: -0.52650
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Specification

The Propanedioic acid,2-hydroxy-, 1,3-diethyl ester, with CAS registry number 13937-08-1, has the systematic name of diethyl hydroxypropanedioate. Besides this, it is also called Diethyl 2-hydroxymalonate. And the chemical formula of this chemical is C7H12O5.

Physical properties of Propanedioic acid,2-hydroxy-, 1,3-diethyl ester: (1)ACD/LogP: 0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/LogD (pH 7.4): 0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.99; (8)ACD/KOC (pH 7.4): 24.98; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 39.52 cm3; (15)Molar Volume: 148.9 cm3; (16)Polarizability: 15.66×10-24cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.182 g/cm3; (19)Flash Point: 87.7 °C; (20)Enthalpy of Vaporization: 53.48 kJ/mol; (21)Boiling Point: 223.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0194 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(O)C(=O)OCC
(2)InChI: InChI=1/C7H12O5/c1-3-11-6(9)5(8)7(10)12-4-2/h5,8H,3-4H2,1-2H3
(3)InChIKey: VXZQTXSCMRPKMH-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C7H12O5/c1-3-11-6(9)5(8)7(10)12-4-2/h5,8H,3-4H2,1-2H3
(5)Std. InChIKey: VXZQTXSCMRPKMH-UHFFFAOYSA-N