Identification
YMDB IDYMDB01563
NameAcetamide
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
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 (R=H, organic group). Acetamide is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Acetamide.
Structure
Thumb
Synonyms
  • Acetamid
  • Acetamide, monosodium salt
  • Acetate amide
  • Acetic acid amide
  • Acetimidic acid
  • ACM
  • Amid kyseliny octove
  • Azetamid
  • CH3CONH2
  • Essigsaeureamid
  • Ethanamid
  • Ethanamide
  • Methanecarboxamide
CAS number60-35-5
WeightAverage: 59.0672
Monoisotopic: 59.037113787
InChI KeyDLFVBJFMPXGRIB-UHFFFAOYSA-N
InChIInChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
IUPAC Nameacetamide
Traditional IUPAC Nameacetamide
Chemical FormulaC2H5NO
SMILESCC(N)=O
Chemical Taxonomy
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
Physical Properties
StateSolid
Charge0
Melting point81 °C
Experimental Properties
PropertyValueReference
Water Solubility2250 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]PhysProp
LogP-1.26 [HANSCH,C ET AL. (1995)]PhysProp
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
MousyFDB008298
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular Concentrations
Intracellular ConcentrationSubstrateGrowth ConditionsStrainCitation
3150 ± 158 µM YEB media with 0.5 mM glucoseaerobicBrewer's yeastExperimentally Determined
Not Available
Conversion Details Here
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-94d49b439405d0f3ad41JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-94d49b439405d0f3ad41JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-44ec47d45cbb6740fd6eJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - QqQ 7V, positivesplash10-0a4i-9000000000-62a9b7d69257dd565e22JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 8V, positivesplash10-0a4i-9000000000-eca97902d04e534ac2d3JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 9V, positivesplash10-0a4i-9000000000-51b4caaf1d8caa1dcd66JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 10V, positivesplash10-0a4i-9000000000-41fb86e31e458684dcc1JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 11V, positivesplash10-0a4i-9000000000-377e3699217c3ddf653eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 12V, positivesplash10-0a4l-9000000000-9ff14ca7216ed562a12bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 13V, positivesplash10-0a4l-9000000000-c5d1fbf0f4ac79ba8500JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 14V, positivesplash10-052f-9000000000-6404591bd64c77b77610JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 15V, positivesplash10-052f-9000000000-cb5bcad9d2d9b6b736f2JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 16V, positivesplash10-052f-9000000000-11dd3535e54d6ff8ef85JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 17V, positivesplash10-052f-9000000000-c49a0918dbfba17724c6JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 18V, positivesplash10-052f-9000000000-14175a412c1916e3d851JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - QqQ 19V, positivesplash10-052f-9000000000-215f69c60943a78528a0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-505a068d8b00d3030e68JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-0164236da39cd57f6f08JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c6fa97895f0c45a9186bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-0d3d5066ba65a1714c21JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-0d3d5066ba65a1714c21JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-a6a33bf7f6d8f960c8bfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-3fadaee55485aba6adcdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c8d15248967cca08c9c5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-9000000000-5361b148690025f74837JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9000000000-a69a370c97bfa9746f6dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-87bbaed151efac084591JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-245f2dcb7e62391b1c0aJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID27856
HMDB IDHMDB0031645
Pubchem Compound ID178
Kegg IDC06244
ChemSpider ID173
FOODB IDFDB008298
Wikipedia IDAcetamide
BioCyc IDNot Available