CAS No.691-84-9,Diethyl L-malate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	691-84-9
Name:	Diethyl L-malate
Article Data:	1

Formula:	C₈H₁₄O₅
Molecular Weight:	190.196
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)-;
EINECS:	1592732-453-0
Density:	1.149 g/cm³
Melting Point:	-168°C
Boiling Point:	281.6 °C at 760 mmHg
Flash Point:	85 °C
Risk Codes:	R20
PSA:	72.83000
LogP:	-0.13640

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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