Sodium trimethylacetate hydrate

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2,2-dimethylpropanoate;hydrate

2.1.2 InChI

InChI=1S/C5H10O2.Na.H2O/c1-5(2,3)4(6)7;;/h1-3H3,(H,6,7);;1H2/q;+1;/p-1

2.1.3 InChI Key

OXKVPNMBQUHJHF-UHFFFAOYSA-M

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 143174-36-1

2. Sodium Pivalate Hydrate

3. Sodium;2,2-dimethylpropanoate;hydrate

4. Sodium Trimethylacetate Xhydrate

5. Mfcd00150782

6. Propanoic Acid, 2,2-dimethyl-, Sodium Salt, Hydrate

7. Schembl3751460

8. Dtxsid20635414

9. Sodium Trimethylacetate Hydrate, 99%

10. Akos015903886

11. As-81744

12. Sy011635

13. Db-042670

14. Ft-0643355

15. H10729

16. Sodium 2,2-dimethylpropanoate--water (1/1/1)

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₁NaO₃
Molecular Weight	142.13 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	142.06058849 g/mol
Monoisotopic Mass	142.06058849 g/mol
Topological Polar Surface Area	41.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	82.9
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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