Record Information
Version1.0
Creation date2010-04-08 22:12:30 UTC
Update date2015-07-20 23:30:42 UTC
Primary IDFDB016539
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-(Methylthio)butanal
Description4-(Methylthio)butanal 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. 4-(Methylthio)butanal is a cabbage and garlic tasting compound. Based on a literature review very few articles have been published on 4-(Methylthio)butanal.
CAS Number42919-64-2
Structure
Thumb
Synonyms
SynonymSource
4-(methylthio)-ButanalHMDB
4-(methylthio)ButyraldehydeHMDB
FEMA 3414HMDB
gamma-(methylmercapto)ButyraldehydeHMDB
gamma-(methylthio)ButyraldehydeHMDB
4-(Methylsulphanyl)butanalGenerator
4-(Methylthio)butanaldb_source
4-(Methylthio)butyraldehydebiospider
Butanal, 4-(methylthio)-biospider
Gamma-(methylmercapto)butyraldehydebiospider
Gamma-(methylthio)butyraldehydebiospider
Predicted Properties
PropertyValueSource
Water Solubility4.41 g/LALOGPS
logP1.37ALOGPS
logP0.96ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)14.87ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.55 m³·mol⁻¹ChemAxon
Polarizability13.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10OS
IUPAC name4-(methylsulfanyl)butanal
InChI IdentifierInChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3
InChI KeyRZBUXNXJKZHGLL-UHFFFAOYSA-N
Isomeric SMILESCSCCCC=O
Average Molecular Weight118.197
Monoisotopic Molecular Weight118.045235632
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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 50.81%; H 8.53%; O 13.54%; S 27.13%DFC
Melting PointNot Available
Boiling PointBp22 76-78°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-(Methylthio)butanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01xw-9000000000-bed0f6af252e05451fe9Spectrum
Predicted GC-MS4-(Methylthio)butanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-ad9eed4ca1d10e3b7539Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gk9-9500000000-b0fd4cdfac6a5b2daa23Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9000000000-abad5f8e6a5e19845cf1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-9700000000-212f7efdd750d23754bdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-1c2cc131ec8e41bcbee9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-c9c3268617841bbc928cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-9800000000-ad0daf6d6d56ffce38a9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d754Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d754Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9400000000-d774a1b813cbd8d902c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9000000000-f70fa6606364389f8ce2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-9000000000-8207c8bbe713d8fc904aSpectrum
NMRNot Available
ChemSpider ID55848
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62000
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37474
CRC / DFC (Dictionary of Food Compounds) IDKQM02-V:KRM45-R
EAFUS ID374
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036111
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
cabbage
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference