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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:43:40 UTC
Update Date2019-07-23 06:31:42 UTC
HMDB IDHMDB0040186
Secondary Accession Numbers
  • HMDB40186
Metabolite Identification
Common Name3-(Methylthio)hexanal
Description3-(Methylthio)hexanal, also known as fema 3877, 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. 3-(Methylthio)hexanal is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-(Methylthio)hexanal is a butter, grassy, and green tasting compound. Outside of the human body,.
Structure
Data?1563863502
Synonyms
ValueSource
FEMA 3877HMDB
3-(Methylsulphanyl)hexanalGenerator
Chemical FormulaC7H14OS
Average Molecular Weight146.25
Monoisotopic Molecular Weight146.07653576
IUPAC Name3-(methylsulfanyl)hexanal
Traditional Name3-(methylsulfanyl)hexanal
CAS Registry Number38433-74-8
SMILES
CCCC(CC=O)SC
InChI Identifier
InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3
InChI KeyVIVJHDGDCOQORO-UHFFFAOYSA-N
Chemical Taxonomy
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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP2.61ALOGPS
logP1.96ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.55ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.39 m³·mol⁻¹ChemAxon
Polarizability16.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9300000000-30fd6f483268dde31091Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-a2947c6007db5b9ed3a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9500000000-d866fd5b5f606c4902bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9200000000-1f681d8fd9f0f92308c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9300000000-0c86e61ed876b7c00b43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9300000000-3cbb83f711c6851af682Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9000000000-ce821c93febe83edaba2Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019898
KNApSAcK IDNot Available
Chemspider ID2284010
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3015979
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .