Record Information
Version1.0
Creation date2010-04-08 22:08:03 UTC
Update date2020-02-24 19:10:54 UTC
Primary IDFDB008379
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(Methylthio)-1-propanol
Description3-(Methylthio)-1-propanol, also known as 3-(methylsulfanyl)-1-propanol or methionol, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. 3-(Methylthio)-1-propanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-(Methylthio)-1-propanol is a sweet, onion, and potato tasting compound. 3-(Methylthio)-1-propanol has been detected, but not quantified in, several different foods, such as alfalfa, chinese water chestnuts, crustaceans, red raspberries, and tea leaf willows. This could make 3-(methylthio)-1-propanol a potential biomarker for the consumption of these foods.
CAS Number505-10-2
Structure
Thumb
Synonyms
SynonymSource
3-(Methylthio)propyl alcoholChEBI
3-Hydroxypropyl methyl sulfideChEBI
3-Methylmercapto-1-propanolChEBI
gamma-Methylmercaptopropyl alcoholChEBI
MethionolChEBI
3-Hydroxypropyl methyl sulphideGenerator
g-Methylmercaptopropyl alcoholGenerator
Γ-methylmercaptopropyl alcoholGenerator
3-(Methylsulfanyl)-1-propanolHMDB
3-(Methylsulfanyl)propan-1-olHMDB
3-(Methylsulfanyl)propanolHMDB
3-(Methylsulfanyl)propanol (methionol)HMDB
3-(Methylthio)propanolHMDB
3-Methylsulfanyl-1-propanolHMDB
3-Methylsulfanyl-propan-1-olHMDB
3-MethylthiopropanolHMDB
3-Methylthiopropyl alcoholHMDB
FEMA 3415HMDB
gamma-Hydroxypropyl methyl sulfideHMDB
Laquo gammaraquo -methylmercaptopropyl alcoholHMDB
Methyl 3-hydroxypropylsulfideHMDB
MethylmercaptopropanolHMDB
«gamma»-methylmercaptopropyl alcoholbiospider
1-Propanol, 3-(methylthio)-biospider
3-(methylsulfanyl)propan-1-olbiospider
3-(methylsulfanyl)propanolbiospider
3-(methylsulfanyl)propanol (methionol)biospider
3-(Methylthio)-1-propanoldb_source
3-methylsulfanyl-1-propanolbiospider
3-methylsulfanyl-propan-1-olbiospider
3-methylthiopropanolbiospider
3-methylthiopropyl alcoholbiospider
Gamma-hydroxypropyl methyl sulfidebiospider
Gamma-methylmercaptopropyl alcoholbiospider
γ-methylmercaptopropyl alcoholGenerator
Predicted Properties
PropertyValueSource
Water Solubility33.1 g/LALOGPS
logP0.32ALOGPS
logP0.49ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)15.95ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.1 m³·mol⁻¹ChemAxon
Polarizability12.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H10OS
IUPAC name3-(methylsulfanyl)propan-1-ol
InChI IdentifierInChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
InChI KeyCZUGFKJYCPYHHV-UHFFFAOYSA-N
Isomeric SMILESCSCCCO
Average Molecular Weight106.187
Monoisotopic Molecular Weight106.045235632
Classification
Description belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 45.24%; H 9.49%; O 15.07%; S 30.20%DFC
Melting PointNot Available
Boiling PointBp6 72-72.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd44 1.03DFC
Refractive Indexn20D 1.4832DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4j-9100000000-a11a6dbaea6cd0cb9f50JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4j-9100000000-a11a6dbaea6cd0cb9f50JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r2-9000000000-34c36a40670c8de33c28JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-41202754d4ee11ff7fcfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9500000000-49e15e6d1eaae7a037baJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052u-9100000000-e136b908cf3f3fea1dd2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fa5649deb8a729215ea8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-9500000000-8ae73a9d14b70bc1e6d2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-061d0545db429dc401a1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-06b804c9a42c5717d621JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0a4i-9100000000-332b40f5beb6c58ca81fJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID10016
ChEMBL IDCHEMBL332887
KEGG Compound IDNot Available
Pubchem Compound ID10448
Pubchem Substance IDNot Available
ChEBI ID49019
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31716
CRC / DFC (Dictionary of Food Compounds) IDDHM81-I:DHM82-J
EAFUS ID3171
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID505-10-2
GoodScent IDrw1009051
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
sweet
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
potato
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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.
soup
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  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