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31138-65-5

Basic Information
CAS No.: 31138-65-5
Name: Sodium glucoheptonate
Molecular Structure:
Molecular Structure of 31138-65-5 (Sodium glucoheptonate)
Formula: C7H13O8.Na
Molecular Weight: 248.16
Synonyms: D-gluco-Heptonicacid, monosodium salt, (2x)- (9CI);sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate;Monosodium D-glucoheptonate;
EINECS: 250-480-2
Density: N/A
Melting Point: 177 °C
Boiling Point: 727.8 °C at 760 mmHg
Flash Point: 407.9 °C
Solubility: Freely soluble in water
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety: 24/25
Transport Information: N/A
PSA: 161.51000
LogP: -5.46690
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    Specifications CAS No.: 31138-65-5 Other Names: SODIUM GLUCO HEPTANATE, MF: C7H13NaO8 EINECS No.: 250-480-2

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Specification

The D-gluco-Heptonic acid, sodium salt (1:1), (2xi)-, with the CAS registry number 31138-65-5 and EINECS registry number 250-480-2, has the systemaic name of sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate. And the molecular formula of this chemical is C7H13NaO8.

The physical properties of D-gluco-Heptonic acid, sodium salt (1:1), (2xi)- are as following: (1)ACD/LogP: -4.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.79; (4)ACD/LogD (pH 7.4): -7.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 92.68 Å2; (13)Flash Point: 407.9 °C; (14)Enthalpy of Vaporization: 121.34 kJ/mol; (15)Boiling Point: 727.8 °C at 760 mmHg; (16)Vapour Pressure: 1.87E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]C(=O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
(2)InChI: InChI=1/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1
(3)InChIKey: FMYOMWCQJXWGEN-LLRGENGZBJ