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3-Mercapto-2-methylpentanal (FDB013816)

Record Information
Version1.0
Creation date2010-04-08 22:10:55 UTC
Update date2019-11-26 03:09:06 UTC
Primary IDFDB013816
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Mercapto-2-methylpentanal
Description3-Mercapto-2-methylpentanal, also known as 2-methyl-3-sulphanylpentanal, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-Mercapto-2-methylpentanal is an onion and sulfurous tasting compound. 3-Mercapto-2-methylpentanal has been detected, but not quantified in, several different foods, such as green onion, welsh onions (Allium fistulosum), garden onions (Allium cepa), red onion, and onion-family vegetables. This could make 3-mercapto-2-methylpentanal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Mercapto-2-methylpentanal.
CAS Number227456-28-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.92 g/LALOGPS
logP2.29ALOGPS
logP1.67ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.72 m³·mol⁻¹ChemAxon
Polarizability14.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12OS
IUPAC name2-methyl-3-sulfanylpentanal
InChI IdentifierInChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3
InChI KeyFSAGSGCELJTQFN-UHFFFAOYSA-N
Isomeric SMILESCCC(S)C(C)C=O
Average Molecular Weight132.224
Monoisotopic Molecular Weight132.060885696
Classification
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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-MS3-Mercapto-2-methylpentanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056r-9300000000-760fb299538fc8ad571bSpectrum
Predicted GC-MS3-Mercapto-2-methylpentanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5900000000-e06c94d331678356644a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-9500000000-0402a01bd7916775ef792016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fu-9000000000-e4989857df44fee7152e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-9800000000-008efcde2f8efe30869a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-9700000000-0387c5c19293a179e3aa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9000000000-1d0982d912380488b9622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zmi-9700000000-8c4c4a66b1e72c493aa12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9100000000-8fc6813e40a4aeea9ba22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-0919682d94cfca5ea3ba2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-3900000000-8b6688d71dcb4b902bb02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-9000000000-21b50ec39403f6b0359b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-9f164fc99e4cea87e08e2021-09-23View Spectrum
NMRNot Available
ChemSpider ID459682
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID527435
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35176
CRC / DFC (Dictionary of Food Compounds) IDJHO85-K:JHO85-K
EAFUS ID2182
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1352731
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
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  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