Record Information
Version1.0
Creation date2010-04-08 22:13:13 UTC
Update date2018-05-29 01:32:45 UTC
Primary IDFDB017653
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSodium diacetate
DescriptionSodium diacetate belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component. Sodium diacetate is a weakly acidic compound (based on its pKa). Sodium diacetate is a bland tasting compound.
CAS Number126-96-5
Structure
Thumb
Synonyms
SynonymSource
Sodium diacetic acidGenerator
Acetic acid dimer, sodium saltbiospider
Acetic acid sodium salt (2:1), 9CIdb_source
Acetic acid, sodium salt (2:1)biospider
Acetic Acid, Sodium Salt, Compd. With Acetic Acid (1:1)biospider
Acid acetatebiospider
Dykonbiospider
E 262db_source
FEMA 3900db_source
Sodium acetate (1:2)biospider
Sodium acetate, acidbiospider
Sodium acetate, compd. with acetic acid (1:1)biospider
Sodium acid acetatebiospider
Sodium diacetatedb_source
Sodium hydrogen acetatebiospider
Sodium hydrogen di(acetate)biospider
Sodium hydrogen diacetatedb_source
Predicted Properties
PropertyValueSource
logP-0.22ChemAxon
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H7NaO4
IUPAC namesodium acetic acid acetate
InChI IdentifierInChI=1S/2C2H4O2.Na/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+1/p-1
InChI KeyBHZOKUMUHVTPBX-UHFFFAOYSA-M
Isomeric SMILES[Na+].CC(O)=O.CC([O-])=O
Average Molecular Weight142.0857
Monoisotopic Molecular Weight142.024203387
Classification
Description 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
  • 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 FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 33.81%; H 4.97%; Na 16.18%; O 45.04%DFC
Melting PointNot Available
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
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID23662384
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKBX76-W:KYQ85-U
EAFUS ID3429
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1099861
SuperScent IDNot Available
Wikipedia IDNot Available
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
bland
  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