Record Information
Version1.0
Creation date2015-05-07 19:41:15 UTC
Update date2020-09-17 15:34:38 UTC
Primary IDFDB030644
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nameacetate
Descriptionacetate, also known as ethanoat or acetic acid ion, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. acetate is a weakly acidic compound (based on its pKa). acetate has been detected, but not quantified in, several different foods, such as chervils, sorghums, black huckleberries, giant butterburs, and hickory nuts. This could make acetate a potential biomarker for the consumption of these foods. acetate is a potentially toxic compound.
CAS Number71-50-1
Structure
Thumb
Synonyms
SynonymSource
ACETATE ionChEBI
Acetic acid, ion(1-)ChEBI
AzetatChEBI
CH3-COO(-)ChEBI
EthanoatChEBI
EthanoateChEBI
MeCO2 anionChEBI
ACETic acid ionGenerator
Acetate, ion(1-)Generator
Ethanoic acidGenerator
Acetic acidGenerator
AcetateGenerator
VoSoLMeSH
Predicted Properties
PropertyValueSource
Water Solubility490 g/LALOGPS
logP-0.29ALOGPS
logP-0.22ChemAxon
logS0.8ALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H3O2
IUPAC nameacetate
InChI IdentifierInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChI KeyQTBSBXVTEAMEQO-UHFFFAOYSA-M
Isomeric SMILESCC([O-])=O
Average Molecular Weight59.044
Monoisotopic Molecular Weight59.01330434
Classification
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-f5685ebb25f1bef6afeaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-f6251d3582ace30e2babSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-9000000000-7848c7adcde448d800acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-0828d9d6bd37d8a55106Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-97ec887bce4752e1c84dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-22e58030e49b08ff4d50Spectrum
NMRNot Available
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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference