Survey with prize
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, also known as 1-butanol, 4-methylthio or 4-(methylsulfanyl)-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 an extremely weak basic (essentially neutral) compound (based on its pKa). 4-(Methylthio)-1-butanol is a cabbage, garlic, and green tasting compound. 4-(Methylthio)-1-butanol has been detected, but not quantified in, coffee and coffee products. This could make 4-(methylthio)-1-butanol a potential biomarker for the consumption of these foods.
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
Predicted 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H12OS
IUPAC name4-(methylsulfanyl)butan-1-ol
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-9000000000-deebb8e8fa57ccdf804eJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9400000000-f8b9d40165b6c8b6e9e1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-2900000000-ccd0bd4345ebe031a335JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zmi-8900000000-c7e1e4a5541571199559JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-9aeef69c43dba669c9bbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-9700000000-b9b3731bdb1407fccfbbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-9cc2aa41216ea6328b48JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-99e0654698ecd10334b4JSpectraViewer
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