Record Information
Version1.0
Creation date2010-04-08 22:09:38 UTC
Update date2015-07-20 22:40:21 UTC
Primary IDFDB011419
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAmmonium benzoate
DescriptionPreservative
CAS Number1863-63-4
Structure
Thumb
Synonyms
SynonymSource
Ammonium benzoatedb_source
Benzoic acid, ammonium saltbiospider
Vulnoc ABdb_source
Predicted Properties
PropertyValueSource
Water Solubility12.4 g/LALOGPS
logP1.12ALOGPS
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
Polarizability11.52 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H9NO2
IUPAC nameammonium benzoate
InChI IdentifierInChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
InChI KeyInChIKey=VWSRWGFGAAKTQG-UHFFFAOYSA-N
Isomeric SMILES[NH4+].[O-]C(=O)C1=CC=CC=C1
Average Molecular Weight139
Monoisotopic Molecular Weight139
Classification
DescriptionThis compound belongs to the class of chemical entities known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.42%; H 6.52%; N 10.07%; O 23.00%DFC
Melting PointMp 198°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP1.87HANSCH,C ET AL. (1995)
Experimental pKa4.21
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1.26DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-9600000000-ba88fe14b8ced59beee1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-4597707fa2a490bc62f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-4597707fa2a490bc62f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0900000000-4597707fa2a490bc62f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-7e988a36105c7cbfbf70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-7e988a36105c7cbfbf70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-7e988a36105c7cbfbf70View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33388
CRC / DFC (Dictionary of Food Compounds) IDGOG67-I:GOK29-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference