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Showing Compound Sodium benzoate (FDB019869)

Record Information
Version1.0
Creation date2010-04-08 22:14:38 UTC
Update date2015-07-21 06:39:25 UTC
Primary IDFDB019869
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSodium benzoate
DescriptionAntimicrobial preservative in foods, e.g. margarine and artificially sweetened fruit preserves. Flavouring agent and adjuvant Sodium benzoate is a preservative. It is bacteriostatic and fungistatic under acidic conditions. It is used most prevalently in acidic foods such as salad dressings (vinegar), carbonated drinks (carbonic acid), jams and fruit juices (citric acid), pickles (vinegar), and condiments. It is also found in alcohol-based mouthwash and silver polish[citation needed]. It can also be found in cough syrups like Robitussin. Sodium benzoate is declared on a product label as 'sodium benzoate' or E211.
CAS Number532-32-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Benzoic acid, sodium saltChEBI
e211ChEBI
Benzoate, sodium saltGenerator
Sodium benzoic acidGenerator
Benzoate, sodiumMeSH
Antimolbiospider
Benzoate sodiumbiospider
Benzoic acid sodium saltbiospider
Benzoic acid, sodium salt (1:1)biospider
Carboxybenzene sodium saltbiospider
E211db_source
FEMA 3025db_source
Sobenatebiospider
Sodium benzoatedb_source
Sodium benzoate (JP15/NF)biospider
Sodium benzoate (TN)biospider
Sodium benzoate [usan:jan]biospider
Ucephanbiospider
Predicted Properties
PropertyValueSource
Water Solubility12.2 g/LALOGPS
logP1.29ALOGPS
logP1.63ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.15 m³·mol⁻¹ChemAxon
Polarizability11.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H5NaO2
IUPAC namesodium benzoate
InChI IdentifierInChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
InChI KeyWXMKPNITSTVMEF-UHFFFAOYSA-M
Isomeric SMILES[Na+].[O-]C(=O)C1=CC=CC=C1
Average Molecular Weight144.1032
Monoisotopic Molecular Weight144.018724079
Classification
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Carboxylic acid salt
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.34%; H 3.50%; Na 15.95%; O 22.21%DFC
Melting Point>300 oC
Boiling PointNot Available
Experimental Water Solubility556 mg/mL at 25 oCBUDAVARI,S et al. (1989)
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
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-624a6d93d084037dbdab2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-4f00a4c570cc1bf9fe5c2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-6900000000-417b98beba21fd7293182019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-1fcdc8d07f904bd78cea2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k92-0900000000-6543f3b975082d6ffd4c2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-114i-9500000000-2487b974c7573f5afd482019-02-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC13403
Pubchem Compound ID517055
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDGOG67-I:MDQ71-S
EAFUS ID3413
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034681
SuperScent IDNot Available
Wikipedia IDSodium_benzoate
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.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference