Record Information
Version1.0
Creation date2010-04-08 22:11:50 UTC
Update date2015-07-20 23:18:02 UTC
Primary IDFDB015418
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSodium acetate
DescriptionFood additive. Flavouring agent; pH control agent Sodium acetate, (also sodium ethanoate) is the sodium salt of acetic acid. It is an inexpensive chemical produced in industrial quantities for a wide range of uses.
CAS Number127-09-3
Structure
Thumb
Synonyms
SynonymSource
Acetic acid, sodium saltChEBI
Anhydrous sodium acetateChEBI
NatriumazetatChEBI
Sodium acetate anhydrousChEBI
Acetate, sodium saltGenerator
Sodium acetic acidGenerator
Anhydrous sodium acetic acidGenerator
Sodium acetic acid anhydrousGenerator
Acetic acid sodium saltbiospider
Acetic acid sodium salt anhydrousbiospider
Acetic acid, sodium salt, 8CIdb_source
E262db_source
Ethanoic acid, sodium saltdb_source
FEMA 3024db_source
Natrium aceticumbiospider
Natriumacetatbiospider
Natriumacetat(german)biospider
Niacet sodium acetate anhyd. techbiospider
Octan sodnybiospider
SCFAbiospider
Short chain fatty acidsbiospider
SodII acetasbiospider
Sodium acetate in plastic containerbiospider
Sodium acetate-omegabiospider
Sodium acetate, acsbiospider
Sodium acetate, uspbiospider
Sodium ethanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility429 g/LALOGPS
logP-0.2ALOGPS
logP-0.22ChemAxon
logS0.72ALOGPS
pKa (Strongest Acidic)4.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.48 m³·mol⁻¹ChemAxon
Polarizability4.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H3NaO2
IUPAC namesodium acetate
InChI IdentifierInChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
InChI KeyVMHLLURERBWHNL-UHFFFAOYSA-M
Isomeric SMILES[Na+].CC([O-])=O
Average Molecular Weight82.0338
Monoisotopic Molecular Weight82.003074015
Classification
DescriptionThis compound belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentAcetate salts
Alternative Parents
Substituents
  • Acetate salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic alkali metal salt
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Organic zwitterion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 29.28%; H 3.69%; Na 28.02%; O 39.01%DFC
Melting PointMp 324°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9000000000-ab04275b8b817bbb73cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-d1ce24b5eeb28dfc773cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-004b04246ec109417617View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-5a0a7a8881c4f3c64312View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-76c5bc2c1b0f361bf08bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-b5d0d6aad68b85f751e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-b93266c9af99b9761822View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID517045
Pubchem Substance IDNot Available
ChEBI ID32954
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKBX76-W:KBX76-W
EAFUS ID3406
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034671
SuperScent IDNot Available
Wikipedia IDSodium_acetate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference