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Showing Compound Dibutyl sulfide (FDB008320)

Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2019-11-26 03:02:28 UTC
Primary IDFDB008320
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDibutyl sulfide
DescriptionDibutyl sulfide 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. Dibutyl sulfide is a geranium, grassy, and green tasting compound. Dibutyl sulfide has been detected, but not quantified in, several different foods, such as brassicas, cabbages (Brassica oleracea var. capitata), common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make dibutyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dibutyl sulfide.
CAS Number544-40-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Dibutyl sulphideGenerator
1,1'-Thiobis(butane)HMDB
1,1'-Thiobis-butaneHMDB
1,1'-ThiobisbutaneHMDB
1,1'-Thiobisbutane, 9ciHMDB
1,1'-ThiodibutaneHMDB
1-(Butylsulfanyl)butaneHMDB
1-Butylsulfanyl-butaneHMDB
5-ThianonaneHMDB
Butyl monosulfideHMDB
Butyl sulfideHMDB
ButylthiobutaneHMDB
Di-N-butyl sulfideHMDB
Di-N-butylsulfideHMDB
Dibutyl thioetherHMDB
FEMA 2215HMDB
Hydranal(R)-coulomat CGHMDB
N-Butyl sulfideHMDB
N-Butyl-sulfideHMDB
N-Dibutyl sulfideHMDB
Thianonane-5HMDB
Thiononane-5HMDB
1-(Butylsulphanyl)butaneGenerator
Dibutyl sulfideMeSH
1-butylsulfanyl-butanebiospider
1,1'-Thiobisbutane, 9CIdb_source
1,1'-thiodibutanebiospider
Butane, 1,1'-thiobis-biospider
Di-n-butyl sulfidebiospider
Di-n-butylsulfidebiospider
Hydranal(r)-coulomat CGbiospider
N-butyl sulfidebiospider
N-butyl-sulfidebiospider
N-dibutyl sulfidebiospider
Sulfide, n-butyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.25ALOGPS
logP3.66ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.74 m³·mol⁻¹ChemAxon
Polarizability19.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H18S
IUPAC name1-(butylsulfanyl)butane
InChI IdentifierInChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
InChI KeyHTIRHQRTDBPHNZ-UHFFFAOYSA-N
Isomeric SMILESCCCCSCCCC
Average Molecular Weight146.294
Monoisotopic Molecular Weight146.112921266
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
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.68%; H 12.40%; S 21.92%DFC
Melting PointMp -80°DFC
Boiling PointBp 185-185.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.84DFC
Refractive Indexn20D 1.4926DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDibutyl sulfide, non-derivatized, GC-MS Spectrumsplash10-0bvi-9000000000-85df5bd2cd49cd3fbdd7Spectrum
GC-MSDibutyl sulfide, non-derivatized, GC-MS Spectrumsplash10-0bvi-9000000000-85df5bd2cd49cd3fbdd7Spectrum
Predicted GC-MSDibutyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-9200000000-4ac5b8efb0dff3e6596cSpectrum
Predicted GC-MSDibutyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDibutyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-2c8f6b13081b484861902016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4s-9200000000-992d3bbcb3807fae9d8b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-bf8f0c73bc0f8f913b082016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3900000000-f55ea7534f55c13ec4312016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-9700000000-667e75592754fbefb1ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0543-9000000000-41fcdd8cf3f288f4ab042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-113a422f69c8fa709f6a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-c9d6ef78b537068250ab2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-76139c6d1b08ef1aff992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4900000000-7220d15d3f4b41d6204c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-9000000000-85639f5ad6a219b5c03a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r6-9000000000-c128b229b108306252e32021-09-25View Spectrum
NMRNot Available
ChemSpider ID10536
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11002
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31660
CRC / DFC (Dictionary of Food Compounds) IDDGF12-Y:DGF12-Y
EAFUS ID433
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1018851
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grassy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
violet-leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
geranium
  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