Showing Compound Sodium acetate (FDB015418)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:50 UTC

Update date

2015-07-20 23:18:02 UTC

Primary ID

FDB015418

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sodium acetate

Description

Sodium acetate, also known as natriumazetat, belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component. Based on a literature review very few articles have been published on Sodium acetate.

CAS Number

127-09-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Acetate, sodium salt	Generator
Acetic acid sodium salt	biospider
Acetic acid sodium salt anhydrous	biospider
Acetic acid, sodium salt	ChEBI
Acetic acid, sodium salt, 8CI	db_source
Anhydrous sodium acetate	ChEBI
Anhydrous sodium acetic acid	Generator
E262	db_source
Ethanoic acid, sodium salt	db_source
FEMA 3024	db_source

Showing 1 to 10 of 27 entries

Predicted Properties

Property	Value	Source
Water Solubility	429 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.22	ChemAxon
logS	0.72	ALOGPS
pKa (Strongest Acidic)	4.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	23.48 m³·mol⁻¹	ChemAxon
Polarizability	4.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C2H3NaO2

IUPAC name

sodium acetate

InChI Identifier

InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1

InChI Key

VMHLLURERBWHNL-UHFFFAOYSA-M

Isomeric SMILES

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

Average Molecular Weight

82.0338

Monoisotopic Molecular Weight

82.003074015

Classification

Description

Belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetate salts

Alternative Parents

Substituents

Acetate salt
Organic alkali metal salt
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic sodium salt (CHEBI:32954 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 29.28%; H 3.69%; Na 28.02%; O 39.01%	DFC
Melting Point	Mp 324°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sodium acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000x-9000000000-ab04275b8b817bbb73cb	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-d1ce24b5eeb28dfc773c	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-004b04246ec109417617	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-5a0a7a8881c4f3c64312	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-76c5bc2c1b0f361bf08b	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-b5d0d6aad68b85f751e6	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-b93266c9af99b9761822	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

517045

Pubchem Substance ID

Not Available

ChEBI ID

32954

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

KBX76-W:KBX76-W

EAFUS ID

3406

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1034671

SuperScent ID

Not Available

Wikipedia ID

Sodium_acetate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Showing 1 to 1 of 1 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sodium acetate (FDB015418)

Structure for FDB015418 (Sodium acetate)