Record Information
Version1.0
Creation date2010-04-08 22:09:59 UTC
Update date2020-09-17 15:35:42 UTC
Primary IDFDB012083
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropanal
DescriptionPropanal, also known as propionaldehyde, belongs to the class of organic compounds known as aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organic group. In organic chemistry, propanal or propionaldehyde is the aldehyde of the 3-carbon propyl group. It has a chemical formula of CH3CH2CHO and is a structural isomer of propanone. It is a colourless liquid with a slightly irritating, fruity odour, at room temperature. Researchers have recently discovered two new interstellar molecules one of which is propanal. It was located within the Milky Way Galaxy inside an interstellar cloud known as Sagittarius B2. Propanal is used as a flavouring agent. It has been isolated from various plant sources, such as hops, banana, sweet or sour cherry, blackcurrants, melon, pineapple, bread, chesses, coffee, cooked rice and strawberry or apple aroma.
CAS Number123-38-6
Structure
Thumb
Synonyms
SynonymSource
1-PropanalChEBI
Aldehyde propioniqueChEBI
C2H5CHOChEBI
MethylacetaldehydeChEBI
N-PropanalChEBI
N-PropionaldehydeChEBI
PropaldehydeChEBI
PropanaldehydeChEBI
PropionalChEBI
PropionaldehydeChEBI
Propionic aldehydeChEBI
Propyl aldehydeChEBI
PropylaldehydeChEBI
Propylic aldehydeChEBI
1-PropanoneHMDB
PropanalaldehydeHMDB
ProprionaldehydeHMDB
Propionaldehyde, 1-14C-labeledHMDB
Propionaldehyde, 2-14C-labeledHMDB
Aldehyde C-3biospider
FEMA 2923db_source
N-propanalbiospider
N-propionaldehydebiospider
N-propylalbiospider
Propionaldehyde [UN1275] [Flammable liquid]biospider
propionaldehyde, 1-14C-labeledbiospider
propionaldehyde, 2-14C-labeledbiospider
Predicted Properties
PropertyValueSource
Water Solubility146 g/LALOGPS
logP0.31ALOGPS
logP0.32ChemAxon
logS0.4ALOGPS
pKa (Strongest Acidic)17.32ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity16.35 m³·mol⁻¹ChemAxon
Polarizability6.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H6O
IUPAC namepropanal
InChI IdentifierInChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
InChI KeyNBBJYMSMWIIQGU-UHFFFAOYSA-N
Isomeric SMILESCCC=O
Average Molecular Weight58.0791
Monoisotopic Molecular Weight58.041864814
Classification
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 62.04%; H 10.41%; O 27.55%DFC
Melting PointMp 131°DFC
Boiling PointBp 47.5-49°DFC
Experimental Water Solubility306 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Experimental logP0.59HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2525 0.8DFC
Refractive Indexn20D 1.3636DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-056r-9000000000-666a0ffacd21addbc612Spectrum
GC-MSPropanal, non-derivatized, GC-MS Spectrumsplash10-057i-9000000000-8f67579ff6f9ff36070fSpectrum
GC-MSPropanal, non-derivatized, GC-MS Spectrumsplash10-057i-9000000000-8f67579ff6f9ff36070fSpectrum
Predicted GC-MSPropanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056r-9000000000-dd28a1a5691e42b98944Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0a4i-9000000000-addcd7ef3249da0c3006Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-052f-9000000000-b7cab81070aff00497c6Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0a4l-9000000000-e9e60e8897ba5a8e14eeSpectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-057i-9000000000-52017f5345efcb7c9e18Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-971c212b11d2cbddac7dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-86839cd4133b824334acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2bde2476aa46442e7250Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-4a423491df240f1b6594Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-bcb4e63c226b3b43a90dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052o-9000000000-b8b5099c348f5e885f6eSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID512
ChEMBL IDCHEMBL275626
KEGG Compound IDC00479
Pubchem Compound ID527
Pubchem Substance IDNot Available
ChEBI ID17153
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03366
CRC / DFC (Dictionary of Food Compounds) IDHCZ91-H:HCZ91-H
EAFUS ID3180
Dr. Duke IDPROPIONAL|PROPIONALDEHYDE|PROPIONIC-ALDEHYDE|PROPANAL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDCBG
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID123-38-6
GoodScent IDrw1019491
SuperScent IDNot Available
Wikipedia IDPropanal
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
solvent
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
pungent
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcohol
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
whiskey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  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).