Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2019-11-27 17:14:19 UTC
Primary IDFDB008307
Secondary Accession Numbers
  • FDB030649
Chemical Information
FooDB Name2-Propenal
DescriptionPresent in fruit aromas, black tea, carrot, cooked potato, cheeses, white wine, hydrolyzed soy protein, turkey, pork, beef fat and other foods. It is used as an etherification agent in the preparation of modified food starches. Herbicide and algicide used in water treatment. Production by microorganisms, e.g. Clostridium perfringens. 2-Propenal is found in many foods, some of which are napa cabbage, sacred lotus, devilfish, and garlic.
CAS Number107-02-8
Structure
Thumb
Synonyms
SynonymSource
AcrylaldehydeChEBI
Acrylic aldehydeChEBI
PropenalChEBI
2-Propen-1-oneHMDB
2-PropenalHMDB
2-PropenaldehydeHMDB
AcquiniteHMDB
AcraldehydeHMDB
AcroleinaHMDB
Aldehyde, acrylicHMDB
Aldehyde, allylHMDB
Aldehyde, ethyleneHMDB
Allyl aldehydeHMDB
AqualinHMDB
AqualineHMDB
BiocideHMDB
CH2=chchoHMDB
CroleanHMDB
Ethylene aldehydeHMDB
MagnacideHMDB
Magnacide HHMDB
Magnacide H and bHMDB
PapiteHMDB
Prop-2-en-1-alHMDB
Prop-2-enalHMDB
PropenaldehydeHMDB
Propylene aldehydeHMDB
SlimicideHMDB
trans-Acrolein formylethyleneHMDB
2 PropenalHMDB
Acroleinmanual
Acrolein, BSI, WSSAdb_source
Acroleinebiospider
Aldehyde acryliquebiospider
CH2=CHCHOHMDB
Formylethylenedb_source
Polyacroleinbiospider
Predicted Properties
PropertyValueSource
Water Solubility107 g/LALOGPS
logP0.18ALOGPS
logP0.37ChemAxon
logS0.28ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity16.37 m³·mol⁻¹ChemAxon
Polarizability5.58 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H4O
IUPAC nameprop-2-enal
InChI IdentifierInChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
InChI KeyHGINCPLSRVDWNT-UHFFFAOYSA-N
Isomeric SMILESC=CC=O
Average Molecular Weight56.0633
Monoisotopic Molecular Weight56.02621475
Classification
Description belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Indirect biological role:

Industrial application:

Environmental role:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 64.27%; H 7.19%; O 28.54%DFC
Melting PointMp -87°DFC
Boiling PointBp 52°DFC
Experimental Water Solubility212 mg/mL at 25 oCSEIDELL,A (1941)
Experimental logP-0.01HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.84DFC
Refractive Indexn20D 1.3998DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-f6aba25388da7855f3ebView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9000000000-a667e77a9d666459b411View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-f6aba25388da7855f3ebView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9000000000-a667e77a9d666459b411View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-4a086c1c9c7836b7b307View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-cf50f66835baacbc5db4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-abefe6f7a672744326c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-32a4911454ef635f19edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-4740fe3b45257adba96aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-e578c9fb2097eb472d12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-c28d7e42ec75bd010f50View in MoNA
MSMass Spectrum (Electron Ionization)splash10-056r-9000000000-34c0891db414206d2b40View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7559
ChEMBL IDCHEMBL721
KEGG Compound IDC01471
Pubchem Compound ID7847
Pubchem Substance IDNot Available
ChEBI ID15368
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41822
CRC / DFC (Dictionary of Food Compounds) IDDFV19-A:DFV19-A
EAFUS ID59
Dr. Duke IDACROLEIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1216121
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
Flavours
FlavorCitations
almond
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry
  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).