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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:12 UTC
Update Date2023-02-21 17:18:49 UTC
HMDB IDHMDB0029569
Secondary Accession Numbers
  • HMDB29569
Metabolite Identification
Common NameDibutyl disulfide
DescriptionDibutyl disulfide, also known as 5,6-dithiadecane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Based on a literature review a small amount of articles have been published on Dibutyl disulfide.
Structure
Data?1676999928
Synonyms
ValueSource
Dibutyl disulphideGenerator
1-(Butyldisulfanyl)butaneHMDB
5,6-DithiadecaneHMDB
Butyl disulfide (8ci)HMDB
N-Butyl disulfideHMDB
1-(Butyldisulphanyl)butaneHMDB
Chemical FormulaC8H18S2
Average Molecular Weight178.359
Monoisotopic Molecular Weight178.084991956
IUPAC Name1-(butyldisulfanyl)butane
Traditional Namedibutyl disulfide
CAS Registry Number629-45-8
SMILES
CCCCSSCCCC
InChI Identifier
InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3
InChI KeyCUDSBWGCGSUXDB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point229.00 to 233.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4.29 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.207 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP4.71ALOGPS
logP3.95ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.84 m³·mol⁻¹ChemAxon
Polarizability22.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.2431661259
DarkChem[M-H]-136.42331661259
DeepCCS[M+H]+141.9730932474
DeepCCS[M-H]-139.63930932474
DeepCCS[M-2H]-175.5330932474
DeepCCS[M+Na]+150.68930932474
AllCCS[M+H]+141.732859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+145.032859911
AllCCS[M+Na]+146.032859911
AllCCS[M-H]-147.532859911
AllCCS[M+Na-2H]-150.132859911
AllCCS[M+HCOO]-153.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dibutyl disulfideCCCCSSCCCC1560.4Standard polar33892256
Dibutyl disulfideCCCCSSCCCC1302.6Standard non polar33892256
Dibutyl disulfideCCCCSSCCCC1299.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dibutyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9200000000-5e911cd48c68a97114b22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibutyl disulfide 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 - Dibutyl disulfide 10V, Positive-QTOFsplash10-004i-3900000000-02cebd8d1cba749353bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl disulfide 20V, Positive-QTOFsplash10-0ab9-9500000000-0da14f5b22a52da6af7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl disulfide 40V, Positive-QTOFsplash10-052f-9000000000-d3cb488d934df0be6a2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl disulfide 10V, Negative-QTOFsplash10-004i-1900000000-70eab60cc634632a71592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl disulfide 20V, Negative-QTOFsplash10-000i-9200000000-69d30a621f2d70cb193f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl disulfide 40V, Negative-QTOFsplash10-0a4u-9200000000-4637a41171b95ecff5332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl disulfide 10V, Positive-QTOFsplash10-052r-9100000000-3d93fb52e4f0d81ed7832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl disulfide 20V, Positive-QTOFsplash10-0a4r-9000000000-848f876822f032bda2172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl disulfide 40V, Positive-QTOFsplash10-0a4i-9000000000-84f339c68f943bf6cb192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl disulfide 10V, Negative-QTOFsplash10-000i-9000000000-a5b26651901c6ca349342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl disulfide 20V, Negative-QTOFsplash10-000i-9000000000-9ed95ef58c3ccb0ac6f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl disulfide 40V, Negative-QTOFsplash10-01qi-9000000000-c23f4f9ab3b61a3c0b2b2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB000724
KNApSAcK IDC00054009
Chemspider ID11880
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12386
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1056681
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.. .