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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:15:20 UTC
Update Date2019-07-23 06:34:37 UTC
HMDB IDHMDB0041562
Secondary Accession Numbers
  • HMDB41562
Metabolite Identification
Common Name4-(Methylthio)-1-butanol
Description4-(Methylthio)-1-butanol 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. 4-(Methylthio)-1-butanol is a cabbage, garlic, and green tasting compound. 4-(Methylthio)-1-butanol has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 4-(methylthio)-1-butanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(Methylthio)-1-butanol.
Structure
Data?1563863677
Synonyms
ValueSource
1-Butanol, 4-methylthioHMDB
4-(Methylsulfanyl)-1-butanolHMDB
4-(methylthio)-1-Butanol, 9ciHMDB
4-(methylthio)-1-Butanol, polymer-boundHMDB
4-(methylthio)ButanolHMDB
4-Methylthiobutan-1-olHMDB
FEMA 3600HMDB
Chemical FormulaC5H12OS
Average Molecular Weight120.21
Monoisotopic Molecular Weight120.06088618
IUPAC Name4-(methylsulfanyl)butan-1-ol
Traditional Name4-(methylsulfanyl)butan-1-ol
CAS Registry Number20582-85-8
SMILES
CSCCCCO
InChI Identifier
InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
InChI KeyJNTVUHZXIJFHAU-UHFFFAOYSA-N
Chemical Taxonomy
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.78 g/LALOGPS
logP0.82ALOGPS
logP1.01ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)15.97ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.74 m³·mol⁻¹ChemAxon
Polarizability14.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available124.76131661259
DarkChem[M-H]-PredictedNot Available119.92731661259

Retention Indices

Underivatized

Not Available

Derivatized

DerivativeValueReference
4-(Methylthio)-1-butanol,1TMS,#11172.398https://arxiv.org/abs/1905.12712
4-(Methylthio)-1-butanol,1TBDMS,#11384.386https://arxiv.org/abs/1905.12712
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-9000000000-deebb8e8fa57ccdf804e2016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9400000000-f8b9d40165b6c8b6e9e12017-10-06View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-2900000000-ccd0bd4345ebe031a3352016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zmi-8900000000-c7e1e4a55415711995592016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-9aeef69c43dba669c9bb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-9700000000-b9b3731bdb1407fccfbb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-9cc2aa41216ea6328b482016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-99e0654698ecd10334b42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-18180f41b2982a3be3f62021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB021551
KNApSAcK IDNot Available
Chemspider ID453403
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519793
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB 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.. .