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Methyl pentyl disulfide (FDB003176)

Record Information
Version1.0
Creation date2010-04-08 22:05:41 UTC
Update date2020-02-24 19:10:41 UTC
Primary IDFDB003176
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl pentyl disulfide
DescriptionMethyl pentyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Methyl pentyl disulfide is an onion and sulfurous tasting compound. Methyl pentyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), garden onions (Allium cepa), green onion, welsh onions (Allium fistulosum), and onion-family vegetables. This could make methyl pentyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl pentyl disulfide.
CAS Number72437-68-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.4ALOGPS
logP3.09ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.59 m³·mol⁻¹ChemAxon
Polarizability18.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14S2
IUPAC name1-(methyldisulfanyl)pentane
InChI IdentifierInChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3
InChI KeyVDJXDNLYBDHPHP-UHFFFAOYSA-N
Isomeric SMILESCCCCCSSC
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
Classification
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 47.95%; H 9.39%; S 42.67%DFC
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
GC-MSMethyl pentyl disulfide, non-derivatized, GC-MS Spectrumsplash10-007o-9400000000-793ea6fa0781fadaeedbSpectrum
GC-MSMethyl pentyl disulfide, non-derivatized, GC-MS Spectrumsplash10-007o-9400000000-793ea6fa0781fadaeedbSpectrum
Predicted GC-MSMethyl pentyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0097-9100000000-4338c2d1f52d8353de7cSpectrum
Predicted GC-MSMethyl pentyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-1b34198f7a4f7d70098a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-9500000000-adaf08df739e1dad26472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abd-9000000000-c1a6d2196bdf0b6886dc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-5900000000-c868a897b0259de9864d2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6y-9400000000-297b09097df3148c99c12016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f96-9100000000-4075127be81bfadeac002016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufv-8900000000-b26c5a6d6d62272d4e0e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-15d2a4d96ff1be204b502021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1d58e6810a052e42af362021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-9700000000-eced5bf6754144042f312021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-1aac9d740efb728b83c72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-2358937c062a8a4898522021-09-24View Spectrum
NMRNot Available
ChemSpider ID455742
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID522459
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31161
CRC / DFC (Dictionary of Food Compounds) IDCSJ40-U:CSJ41-V
EAFUS ID205
Dr. Duke IDMETHYL-PENTYL-DISULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1581901
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).