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Showing Compound Dipropyl disulfide (FDB008045)

Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2019-11-26 03:01:57 UTC
Primary IDFDB008045
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDipropyl disulfide
DescriptionDipropyl disulfide, also known as 1,1'-dithiodipropane or 4,5-dithiaoctane, 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. Dipropyl disulfide is possibly neutral. Dipropyl disulfide is a burnt, earthy, and green tasting compound. Dipropyl disulfide has been detected, but not quantified in, several different foods, such as cabbages, onion-family vegetables, garden onions, chives, and brassicas. This could make dipropyl disulfide a potential biomarker for the consumption of these foods.
CAS Number629-19-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,1'-DithiodipropaneChEBI
4,5-DithiaoctaneChEBI
Di-N-propyl disulfideChEBI
Dipropyl disulphideChEBI
N-Propyl disulfideChEBI
Propyl disulfideChEBI
Di-N-propyl disulphideGenerator
N-Propyl disulphideGenerator
Propyl disulphideGenerator
Disulfide, dipropylHMDB
FEMA 3228HMDB
PropyldithiopropaneHMDB
Di-n-propyl disulfidebiospider
N-propyl disulfidebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.57ALOGPS
logP3.06ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.64 m³·mol⁻¹ChemAxon
Polarizability18.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14S2
IUPAC name1-(propyldisulfanyl)propane
InChI IdentifierInChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
InChI KeyALVPFGSHPUPROW-UHFFFAOYSA-N
Isomeric SMILESCCCSSCCC
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 47.95%; H 9.39%; S 42.67%DFC
Melting Point-85.6 oC
Boiling PointBp60 105-107°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.96DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9300000000-7b05b56ec8e21eba8e9dSpectrum
GC-MSDipropyl disulfide, non-derivatized, GC-MS Spectrumsplash10-0006-9300000000-338033b829d5247885cdSpectrum
GC-MSDipropyl disulfide, non-derivatized, GC-MS Spectrumsplash10-0006-9300000000-338033b829d5247885cdSpectrum
Predicted GC-MSDipropyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9200000000-d6953da6d396c7f0ef41Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3900000000-63bc45c91dfe815e889dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054o-9400000000-4928ea94d9faebe2629fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-3d79328158d4297b5324Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-aa1450d67676f52cdbcfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-9200000000-d494e8f771a82f0ba896Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-2f784615879a49bbf1a8Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider ID11871
ChEMBL IDNot Available
KEGG Compound IDC08373
Pubchem Compound ID12377
Pubchem Substance IDNot Available
ChEBI ID45758
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31472
CRC / DFC (Dictionary of Food Compounds) IDDBJ18-P:DBJ18-P
EAFUS ID3199
Dr. Duke IDDI-N-PROPYL-DISULFIDE|DIPROPYL-DISULFIDE
BIGG IDNot Available
KNApSAcK IDC00001247
HET IDSSP
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035611
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 / Bioactivities
DescriptorIDDefinitionReference
anti thyroidDUKE
insecticide24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
Insectiphile24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
larvicideDUKE
lipolyticDUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
triglycerolyticDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  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.
onion
  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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).