Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2015-07-20 22:17:52 UTC
Primary IDFDB008063
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAmmonium acetate
DescriptionListed in the EAFUS Food Additive Database (Jan 2001) but with no reported use Ammonium acetate is a chemical compound with the formula CH3COONH4. It is a white solid, which can be derived from the reaction of ammonia and acetic acid. It is available commercially, and depending on grade, can be rather inexpensive.; In this reaction, a salt is converted to two molecular species, which is a relatively uncommon conversion at mild temperatures.
CAS Number631-61-8
Structure
Thumb
Synonyms
SynonymSource
Acetic acid, ammonium saltbiospider
Acetic acid, ammonium salt (1:1)biospider
Mindererus's spiritbiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H7NO2
IUPAC nameammonium acetate
InChI IdentifierInChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3
InChI KeyInChIKey=USFZMSVCRYTOJT-UHFFFAOYSA-N
Isomeric SMILES[NH4+].CC([O-])=O
Average Molecular Weight77
Monoisotopic Molecular Weight77
Classification
DescriptionThis compound belongs to the class of organic compounds known as quaternary ammonium salts. These are compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassQuaternary ammonium salts
Sub ClassNot Available
Direct ParentQuaternary ammonium salts
Alternative Parents
Substituents
  • Acetate salt
  • Quaternary ammonium salt
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Amine
  • Organic zwitterion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 31.16%; H 9.15%; N 18.17%; O 41.51%DFC
Melting PointMp 114°DFC
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01tc-9000000000-c31bca2aec6beafa97dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-9d7b5cd14888358ec129View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-7e74e3bdc84df411c2c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003u-9000000000-68382b3dc72865e5dad4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-64410a4cc3e032f79acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-39400e2d667b6cb37dd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-9e30f3923130817c6cbfView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12432
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31485
CRC / DFC (Dictionary of Food Compounds) IDDBM84-V:DBM84-V
EAFUS ID171
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDAmmonium_acetate
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