3-methylthiopropanal (PAMDB120552)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120552
Identification
Name: 3-methylthiopropanal
Description:3-(Methylthio)propanal is found in cereals and cereal products. 3-(Methylthio)propanal is a flavouring ingredient. 3-(Methylthio)propanal is present in concord grape, asparagus, baked potato, wheat bread, other breads, Swiss cheese, cocoa, roasted filbert, roasted peanut and other foodstuffs3-(Methylthio)propanal belongs to the family of Thioethers. These are compounds containing the ester derivative of thiocarboxylic acid,with the general structure R-S-R' (R,R'=alkyl,aryl).
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 3-(Methylmercapto)propionaldehyde
  • 3-(Methylthio)propanal
  • 3-(Methylthio)propionaldehyde
  • 4-Thiapentanal
  • β-(Methylmercapto)propionaldehyde
  • β-(Methylthio)propionaldehyde
  • methional
Chemical Formula: C4H8OS
Average Molecular Weight: 104.167
Monoisotopic Molecular Weight: 104.02959
InChI Key: CLUWOWRTHNNBBU-UHFFFAOYSA-N
InChI:InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
CAS number: 3268-49-3
IUPAC Name:3-(methylsulfanyl)propanal
Traditional IUPAC Name: methional
SMILES:CSCCC=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic oxygen compounds
Sub ClassOrganooxygen compounds
Direct Parent Alpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility13.1 mg/mLALOGPS
logP1.22ALOGPS
logP0.68ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)14.22ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.8 m3·mol-1ChemAxon
Polarizability11.31 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
methionol + NAD+ → 3-methylthiopropanal + NADH + Hydrogen ion
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-002b-9100000000-c6f971bdc3194b1472b9View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
References
References:
  • Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
HMDBHMDB31857
CHEMSPIDER17597
PUBCHEM18635
CHEBI49017