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Diethyl L-malate

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Name

Diethyl L-malate

EINECS 1592732-453-0
CAS No. 691-84-9 Density 1.149 g/cm3
PSA 72.83000 LogP -0.13640
Solubility N/A Melting Point -168°C
Formula C8H14O5 Boiling Point 281.6 °C at 760 mmHg
Molecular Weight 190.196 Flash Point 85 °C
Transport Information N/A Appearance N/A
Safety Risk Codes R20
Molecular Structure Molecular Structure of 691-84-9 (Diethyl L-malate) Hazard Symbols N/A
Synonyms

Diethyl(2S)-2-hydroxysuccinate;(S)-Malic acid diethyl ester;(S)-Ethyl malate;Diethyl (S)-malate;Diethyl (S)-(-)-2-hydroxysuccinate;Diethyl(S)-2-hydroxysuccinate;L-Malic aciddiethyl ester;Diethyl L-malate;Butanedioicacid, hydroxy-, diethyl ester, (2S)- (9CI);Butanedioic acid, hydroxy-, diethylester, (S)-;

Article Data 1

Diethyl L-malate Specification

The Diethyl L-malate, with CAS registry number 691-84-9, belongs to the following product categories: (1)Chiral Building Blocks; (2)Esters (Chiral); (3)Synthetic Organic Chemistry. It has the systematic name of diethyl 2-hydroxybutanedioate. And the chemical formula of this chemical is C8H14O5.

Physical properties of Diethyl L-malate: (1)ACD/LogP: 0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.89; (8)ACD/KOC (pH 7.4): 31.89; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 44.15 cm3; (15)Molar Volume: 165.4 cm3; (16)Polarizability: 17.5×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.149 g/cm3; (19)Flash Point: 85 °C; (20)Enthalpy of Vaporization: 60.41 kJ/mol; (21)Boiling Point: 281.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000417 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CC(O)C(=O)OCC
(2)InChI: InChI=1/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3
(3)InChIKey: VKNUORWMCINMRB-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3
(5)Std. InChIKey: VKNUORWMCINMRB-UHFFFAOYSA-N

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