Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2015-10-09 22:29:39 UTC
Primary IDFDB008298
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcetamide
DescriptionAcetamide (or acetic acid amide or ethanamide), CH3CONH2, the amide of acetic acid, is a white crystalline solid in pure form. It is produced by dehydrating ammonium acetate:
CAS Number60-35-5
Structure
Thumb
Synonyms
SynonymSource
AcetamidChEBI
Acetate amideGenerator
Acetic acid amidebiospider
Acetimidic acidHMDB
Acetimidic acid (van)biospider
ACMbiospider
Amid kyseliny octovebiospider
AzetamidChEBI
CH3CONH2biospider
EssigsaeureamidChEBI
EthanamidChEBI
Ethanamidedb_source
Methanecarboxamidedb_source
Predicted Properties
PropertyValueSource
Water Solubility369 g/LALOGPS
logP-1.1ALOGPS
logP-1ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)16.75ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
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
Chemical FormulaC2H5NO
IUPAC nameacetamide
InChI IdentifierInChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
InChI KeyInChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N
Isomeric SMILESCC(N)=O
Average Molecular Weight59
Monoisotopic Molecular Weight59
Classification
DescriptionThis compound belongs to the class of chemical entities known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboximidic acids and derivatives
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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-94d49b439405d0f3ad41View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-44ec47d45cbb6740fd6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-a6a33bf7f6d8f960c8bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-3fadaee55485aba6adcdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c8d15248967cca08c9c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-505a068d8b00d3030e68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-0164236da39cd57f6f08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c6fa97895f0c45a9186bView in MoNA
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-245f2dcb7e62391b1c0aView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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
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).