Sodium 1,2,3-Propanetricarboxylate Hydrate (4:2:3)

CAS: 6132-05-4 | C6H10Na2O8

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CAS Registry Number: 6132-05-4

Molecular Formula: C6H10Na2O8

Molecular Mass: 256.12 g/mol

Sodium 1,2,3-Propanetricarboxylate Hydrate (4:2:3)

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, hydrate (2:4:3)

Citric acid, disodium salt, sesquihydrate

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, disodium salt, hydrate (2:3)

Sodium 1,2,3-propanetricarboxylate hydrate (4:2:3)

O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na].[Na]

InChI=1S/C6H8O7.2Na.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;1H2

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	256.12 g/mol	CAS Common Chemistry
	256.118 g/mol	RDKit
	256.01710584 g/mol	RDKit
Canonical SMILES	[Na].O=C(O)CC(O)(C(=O)O)CC(=O)O.O	CAS Common Chemistry
InChI	InChI=1S/C6H8O7.2Na.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;1H2	CAS Common Chemistry
InChI Key	InChIKey=XMDVRPCTARRQCY-UHFFFAOYSA-N	CAS Common Chemistry
Name	Sodium 1,2,3-propanetricarboxylate hydrate (4:2:3)	CAS Common Chemistry
Heavy Atom Count	16	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	4	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	163.63 Å²	RDKit
LogP	-2.8347999999999995	RDKit
Molar Refractivity	52.21300000000001	RDKit