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Showing Compound Acetamide (FDB008298)

Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2020-09-17 15:34:38 UTC
Primary IDFDB008298
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcetamide
DescriptionAcetamide, also known as ethanamid or acetic acid amide, belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH. Acetamide is soluble in water and low molecular mass alcohols. It forms deliquescent hexagonal crystals that are odorless when pure (DOI: 10.1002/14356007.a01_045.pub3), but it frequently has a mousy odor. Pure acetamide has a bitter taste. Acetamide is used as a solvent and as a plasticizer (DOI:10.1002/14356007.a01_045.pub3). Acetamide has been classified by the International Agency for Research on Cancer (IARC) as a Group 2B possible human carcinogen (PMID: 10507919). However, further studies need to be conducted to better understand the potential in vivo genotoxicity of acetamide (PMID: 31470077). It has also been investigated as a residue from some pesticides and as an impurity in the manufacture of pharmaceuticals (DOI: 10.1021/op200205b). Acetamide has been identified in milk, eggs, and meat (PMID: 29186951).
CAS Number60-35-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
AcetamidChEBI
Acetic acid amideChEBI
AzetamidChEBI
CH3CONH2ChEBI
EssigsaeureamidChEBI
EthanamidChEBI
EthanamideChEBI
MethanecarboxamideChEBI
Acetate amideGenerator
Acetimidic acidHMDB
ACMHMDB
Amid kyseliny octoveHMDB
Acetamide, monosodium saltMeSH, HMDB
Acetimidic acid (van)biospider
Predicted Properties
PropertyValueSource
Water Solubility369 g/LALOGPS
logP-1.1ALOGPS
logP-1ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)16.75ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.47 m³·mol⁻¹ChemAxon
Polarizability5.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H5NO
IUPAC nameacetamide
InChI IdentifierInChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
InChI KeyDLFVBJFMPXGRIB-UHFFFAOYSA-N
Isomeric SMILESCC(N)=O
Average Molecular Weight59.0672
Monoisotopic Molecular Weight59.037113787
Classification
Description Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentCarboximidic acids
Alternative Parents
Substituents
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 40.67%; H 8.53%; N 23.71%; O 27.09%DFC
Melting PointMp 82-83°DFC
Boiling PointBp5 92°DFC
Experimental Water Solubility2250 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP-1.26HANSCH,C ET AL. (1995)
Experimental pKapKa1 ?1.4 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-245f2dcb7e62391b1c0aSpectrum
GC-MSAcetamide, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-94d49b439405d0f3ad41Spectrum
GC-MSAcetamide, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-94d49b439405d0f3ad41Spectrum
Predicted GC-MSAcetamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9000000000-44ec47d45cbb6740fd6eSpectrum
Predicted GC-MSAcetamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QqQ 7V, positivesplash10-0a4i-9000000000-62a9b7d69257dd565e22Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 8V, positivesplash10-0a4i-9000000000-eca97902d04e534ac2d3Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 9V, positivesplash10-0a4i-9000000000-51b4caaf1d8caa1dcd66Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 10V, positivesplash10-0a4i-9000000000-41fb86e31e458684dcc1Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 11V, positivesplash10-0a4i-9000000000-377e3699217c3ddf653eSpectrum
MS/MSLC-MS/MS Spectrum - QqQ 12V, positivesplash10-0a4l-9000000000-9ff14ca7216ed562a12bSpectrum
MS/MSLC-MS/MS Spectrum - QqQ 13V, positivesplash10-0a4l-9000000000-c5d1fbf0f4ac79ba8500Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 14V, positivesplash10-052f-9000000000-6404591bd64c77b77610Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 15V, positivesplash10-052f-9000000000-cb5bcad9d2d9b6b736f2Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 16V, positivesplash10-052f-9000000000-11dd3535e54d6ff8ef85Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 17V, positivesplash10-052f-9000000000-c49a0918dbfba17724c6Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 18V, positivesplash10-052f-9000000000-14175a412c1916e3d851Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 19V, positivesplash10-052f-9000000000-215f69c60943a78528a0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-a6a33bf7f6d8f960c8bfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-3fadaee55485aba6adcdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c8d15248967cca08c9c5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-505a068d8b00d3030e68Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-0164236da39cd57f6f08Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c6fa97895f0c45a9186bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-9000000000-5361b148690025f74837Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9000000000-a69a370c97bfa9746f6dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-87bbaed151efac084591Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-0d3d5066ba65a1714c21Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-0d3d5066ba65a1714c21Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
ChemSpider ID173
ChEMBL IDCHEMBL16081
KEGG Compound IDC06244
Pubchem Compound ID178
Pubchem Substance IDNot Available
ChEBI ID27856
Phenol-Explorer IDNot Available
DrugBank IDDB02736
HMDB IDHMDB31645
CRC / DFC (Dictionary of Food Compounds) IDDFR77-W:DFR77-W
EAFUS ID16
Dr. Duke IDACETAMIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDACM
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1097381
SuperScent IDNot Available
Wikipedia IDAcetamide
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
mousy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).