Record Information
Version1.0
Creation Date2016-05-19 04:01:12 UTC
Update Date2016-11-09 01:14:38 UTC
Accession NumberCHEM012748
Identification
Common NameLithium acetate
ClassSmall Molecule
DescriptionAn acetate salt comprising equal numbers of acetate and lithium ions.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Acetic acid lithium saltChEBI
Acetic acid, lithium saltChEBI
AcOLiChEBI
Anhydrous lithium acetateChEBI
CH3CO2liChEBI
CH3COOLiChEBI
LiOAcChEBI
Lithium acetate (anh.)ChEBI
Lithium acetate (anhydrous)ChEBI
Lithium ethanoateChEBI
QuilonormChEBI
Acetate lithium saltGenerator
Acetate, lithium saltGenerator
Anhydrous lithium acetic acidGenerator
Lithium acetic acid (anh.)Generator
Lithium acetic acid (anhydrous)Generator
Lithium ethanoic acidGenerator
Lithium acetic acidGenerator
Lithium;acetic acidGenerator
Lithium acetateMeSH
Lithium acetate enolate anionMeSH
Chemical FormulaC2H3LiO2
Average Molecular Mass65.980 g/mol
Monoisotopic Mass66.029 g/mol
CAS Registry Number546-89-4
IUPAC Namelithium(1+) ion acetate
Traditional Namelithium(1+) ion acetate
SMILES[Li+].CC([O-])=O
InChI IdentifierInChI=1S/C2H4O2.Li/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
InChI KeyXIXADJRWDQXREU-UHFFFAOYSA-M
Chemical Taxonomy
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 lithium salt
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility434 g/LALOGPS
logP-0.11ALOGPS
logP-0.22ChemAxon
logS0.82ALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-8d1c8723f88b6dd0f893Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-438447eab09af90255e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-9994dcb4696a92cf4f12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-48e18c10a164ca51f3f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-6aaa4946934223a0cc1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-3f7aa59f63ecb6045b5dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkLithium_acetate
Chemspider IDNot Available
ChEBI ID63045
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15256819
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21562715