Record Information
Version1.0
Creation date2010-04-08 22:15:46 UTC
Update date2019-11-26 03:20:33 UTC
Primary IDFDB021551
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number20582-85-8
Structure
Thumb
Synonyms
SynonymSource
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
1-Butanol, 4-(methylthio)-biospider
4-(Methylthio)-1-butanol, 9CIdb_source
4-(Methylthio)-1-butanol, polymer-boundbiospider
4-(Methylthio)butanolbiospider
Predicted PropertiesNot Available
Chemical FormulaC5H12OS
IUPAC name
InChI IdentifierInChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
InChI KeyJNTVUHZXIJFHAU-UHFFFAOYSA-N
Isomeric SMILESCSCCCCO
Average Molecular Weight120.21
Monoisotopic Molecular Weight120.06088618
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 49.96%; H 10.06%; O 13.31%; S 26.67%DFC
Melting PointNot Available
Boiling PointBp3 81-85°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd22 1DFC
Refractive Indexn23D 1.4856DFC
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID453403
ChEMBL IDCHEMBL117865
KEGG Compound IDNot Available
Pubchem Compound ID519793
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41562
CRC / DFC (Dictionary of Food Compounds) IDMFS19-G:NZZ49-T
EAFUS ID2519
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037011
SuperScent ID519793
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
cabbage
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
potato
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  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