Record Information
Version1.0
Creation date2010-04-08 22:09:26 UTC
Update date2019-11-26 03:04:30 UTC
Primary IDFDB011043
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl isopropyl disulfide
DescriptionButyl isopropyl disulfide 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. Butyl isopropyl disulfide has been detected, but not quantified in, several different foods, such as green onion, red onion, welsh onions (Allium fistulosum), onion-family vegetables, and garden onions (Allium cepa). This could make butyl isopropyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Butyl isopropyl disulfide.
CAS Number72437-53-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.057 g/LALOGPS
logP4.07ALOGPS
logP3.37ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.1 m³·mol⁻¹ChemAxon
Polarizability19.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H16S2
IUPAC name1-(propan-2-yldisulfanyl)butane
InChI IdentifierInChI=1S/C7H16S2/c1-4-5-6-8-9-7(2)3/h7H,4-6H2,1-3H3
InChI KeyHODYAASMHKKQBS-UHFFFAOYSA-N
Isomeric SMILESCCCCSSC(C)C
Average Molecular Weight164.332
Monoisotopic Molecular Weight164.069341892
Classification
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
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSButyl isopropyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056u-9100000000-1ac68b7c020f468db07eSpectrum
Predicted GC-MSButyl isopropyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSButyl isopropyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5900000000-66d9a7a1170c930781a82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-8900000000-a8eea8f8d7c79c1b07412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-50f16448a1722a6203742016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-1900000000-947d103fc0ab772278232016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-009i-9100000000-54e494ca4312f6624edd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-9300000000-cdbbc67586e38eb3139d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01w0-9600000000-0658d40e31d56e38b77f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-7da9916f5731dee1615b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-074i-9000000000-f42a1743a1a98db1fa3e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9500000000-3e4032a430eb3b7c0e3a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a73-9000000000-e052dfc22fbd5bfc50712021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054n-9000000000-6cff0a245bb93bfd1e932021-09-25View Spectrum
NMRNot Available
ChemSpider ID458064
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID525403
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33050
CRC / DFC (Dictionary of Food Compounds) IDFYK58-H:FYK58-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference