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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:15:20 UTC
Update Date2021-10-13 08:35:12 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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point95.00 to 98.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility16170 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.787 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.78 g/LALOGPS
logP10(0.82) g/LALOGPS
logP10(1.01) g/LChemAxon
logS10(-1.1) g/LALOGPS
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

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.76131661259
DarkChem[M-H]-119.92731661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(Methylthio)-1-butanol,1TMS,#1CSCCCCO[Si](C)(C)C1172.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
4-(Methylthio)-1-butanol,1TBDMS,#1CSCCCCO[Si](C)(C)C(C)(C)C1384.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylthio)-1-butanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-9000000000-deebb8e8fa57ccdf804e2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylthio)-1-butanol GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9400000000-f8b9d40165b6c8b6e9e12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylthio)-1-butanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylthio)-1-butanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 10V, Positive-QTOFsplash10-0fk9-2900000000-ccd0bd4345ebe031a3352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 20V, Positive-QTOFsplash10-0zmi-8900000000-c7e1e4a55415711995592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 40V, Positive-QTOFsplash10-0a4l-9000000000-9aeef69c43dba669c9bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 10V, Negative-QTOFsplash10-014j-9700000000-b9b3731bdb1407fccfbb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 20V, Negative-QTOFsplash10-0002-9100000000-9cc2aa41216ea6328b482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 40V, Negative-QTOFsplash10-0002-9000000000-99e0654698ecd10334b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 10V, Negative-QTOFsplash10-014i-3900000000-18180f41b2982a3be3f62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 10V, Positive-QTOFsplash10-0fk9-7900000000-5fa166ca95cffebfb4022021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 20V, Positive-QTOFsplash10-0bt9-9100000000-9296f09316ce48c891272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylthio)-1-butanol 40V, Positive-QTOFsplash10-03dj-9000000000-9f63702ff2714f1dc28c2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView 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
Good Scents IDrw1037011
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.. .