Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2018-05-28 22:20:06 UTC
Primary IDFDB008308
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcrylamide
DescriptionPolyacrylamides are used as flocculants as a filtration aid in the treatment of waste water and expressed sugar juices and as clarifying agents in a variety of food products. Asparagine-derived Maillard production found in trace amounts in a variety of cooked and processed foods. Subject of a 'food scare' in 2001-2 but concern may have been overstated.
CAS Number79-06-1
Structure
Thumb
Synonyms
SynonymSource
2-PropenamideChEBI
AkrylamidChEBI
EthylenecarboxamideChEBI
2-PropeneamideHMDB
AcrylagelHMDB
Acrylic acid amideHMDB
Acrylic amideHMDB
Aerofloc 3453HMDB
American cyanamid kpamHMDB
American cyanamid p-250HMDB
Amid kyseliny akryloveHMDB
Amide propenoateHMDB
Amide propenoic acidHMDB
Aminogen paHMDB
Amresco acryl-40HMDB
Bio-gel p 2HMDB
BioGel p-100HMDB
Cyanamer p 250HMDB
Cyanamer p 35HMDB
Cytame 5HMDB
Dow et 597HMDB
Ethylene carboxamideHMDB
Flokonit eHMDB
Flygtol GBHMDB
Gelamide 250HMDB
Himoloc SS 200HMDB
K-PamHMDB
Magnafloc R 292HMDB
Nacolyte 673HMDB
OptimumHMDB
PolyacrylamideHMDB
Polyacrylamide resinHMDB
Polyacrylamide solutionHMDB
Polyhall 27HMDB
Polyhall 402HMDB
PolystolonHMDB
PolystoronHMDB
PorisutoronHMDB
Praestol 2800HMDB
Prop-2-enamideHMDB
PropenamideHMDB
PropeneamideHMDB
PropenoateHMDB
Propenoic acidHMDB
Propenoic acid amideHMDB
Reten 420HMDB
Sanpoly a 520HMDB
Solvitose 433HMDB
Stipix adHMDB
Stokopol D 2624HMDB
Sumirez a 17HMDB
Sumirez a 27HMDB
Sumitex a 1HMDB
Superfloc 84HMDB
Superfloc 900HMDB
Sursolan p 5HMDB
Versicol W 11HMDB
Vinyl amideHMDB
2-Propenamide, 9CIdb_source
Acrylamidedb_source
American cyanamid P-250HMDB
Aminogen PAHMDB
Bio-Acrylamide 50manual
Bio-gel P 2HMDB
BioGel P-100HMDB
Himoloc ss 200HMDB
K-pamHMDB
Predicted Properties
PropertyValueSource
Water Solubility120 g/LALOGPS
logP-0.65ALOGPS
logP-0.27ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)16.7ChemAxon
pKa (Strongest Basic)0.0026ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.11 m³·mol⁻¹ChemAxon
Polarizability6.88 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H5NO
IUPAC nameprop-2-enamide
InChI IdentifierInChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
InChI KeyHRPVXLWXLXDGHG-UHFFFAOYSA-N
Isomeric SMILESNC(=O)C=C
Average Molecular Weight71.0779
Monoisotopic Molecular Weight71.037113787
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
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Role

Indirect biological role:

Environmental role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 50.69%; H 7.09%; N 19.71%; O 22.51%DFC
Melting PointMp 85°DFC
Boiling PointBp 192.6°DFC
Experimental Water Solubility390 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP-0.67HANSCH,C ET AL. (1995)
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05dl-9000000000-7803f8bd1c25c6f33593View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fbc-9000000000-5172c72b521a27969d00View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05dl-9000000000-1bf9b49a192db4be5718View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05dl-9000000000-7803f8bd1c25c6f33593View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fbc-9000000000-5172c72b521a27969d00View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05dl-9000000000-1bf9b49a192db4be5718View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9000000000-5bef29cbd40aff79956dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-05fr-9000000000-7b30073e15256ba58af1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0udi-9000000000-26ca703d558096e73e80View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0kfx-9000000000-da086ba0e1b4f10d534fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (Unknown) , Positivesplash10-05dl-9000000000-2c812f3ba789fd949662View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0fbc-9000000000-133d475aa82b7785e9d9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-60) , Positivesplash10-05dl-9000000000-1a51b235c01925474be9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-9000000000-266bb2ee5e50895cafcdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-f050957a0d6ea8faffa9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-c07c1b77eefb52c831b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-aeb4a4f6e2bfac854f78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-9dbeef50bde3f71563c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9000000000-a47b3ab799000bb0943fView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID6331
ChEMBL IDCHEMBL348107
KEGG Compound IDC01659
Pubchem Compound ID6579
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04296
CRC / DFC (Dictionary of Food Compounds) IDDFS27-M:DFV27-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
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