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676-40-4

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Basic Information
CAS No.: 676-40-4
Name: DL-sodium malate
Molecular Structure:
Molecular Structure of 676-40-4 (DL-sodium malate)
Formula: C4H4Na2O5
Molecular Weight: 178.0511
Boiling Point: 306.4 °C at 760 mmHg
Flash Point: 153.4 °C
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Specification

The DL-sodium malate is an organic compound with the formula C4H4Na2O5. The systematic name of this chemical is disodium 2-hydroxybutanedioate. With the CAS registry number 676-40-4, it is also named as butanedioic acid, 2-hydroxy-, sodium salt (1:2).

Physical properties about DL-sodium malate are: (1)ACD/LogP: -1.26; (2)ACD/LogD (pH 5.5): -4.43; (3)ACD/LogD (pH 7.4): -6; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 83.83 Å2; (12)Flash Point: 153.4 °C; (13)Enthalpy of Vaporization: 63.43 kJ/mol; (14)Boiling Point: 306.4 °C at 760 mmHg; (15)Vapour Pressure: 7.19E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[O-]C(=O)CC(O)C([O-])=O
(2)InChI: InChI=1/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2
(3)InChIKey: WPUMTJGUQUYPIV-NUQVWONBAU
(4)Std. InChI: InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2
(5)Std. InChIKey: WPUMTJGUQUYPIV-UHFFFAOYSA-L