Record Information
Version1.0
Creation date2010-04-08 22:15:40 UTC
Update date2015-07-21 06:52:47 UTC
Primary IDFDB021401
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDicyclohexyl disulfide
DescriptionFlavouring ingredient
CAS Number2550-40-5
Structure
Thumb
Synonyms
SynonymSource
(Cyclohexyldisulphanyl)cyclohexaneGenerator
Bis(cyclohexyl) disulfideHMDB
Bis(cyclohexyl)disulfideHMDB
Cyclohexyl disulfideHMDB
Cyclohexyl disulfide (6ci,7ci,8ci)HMDB
Dicyclohexyl disulphideHMDB
DicyclohexyldisulphideHMDB
Disulfide, dicyclohexylHMDB
FEMA 3448HMDB
Pyromellitic diimideHMDB
Cyclohexyl disulfide (6CI,7CI,8CI)biospider
Pyromellitic dIImidebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP6.16ALOGPS
logP4.85ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.06 m³·mol⁻¹ChemAxon
Polarizability27.58 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H22S2
IUPAC name(cyclohexyldisulfanyl)cyclohexane
InChI IdentifierInChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2
InChI KeyODHAQPXNQDBHSH-UHFFFAOYSA-N
Isomeric SMILESC1CCC(CC1)SSC1CCCCC1
Average Molecular Weight230.433
Monoisotopic Molecular Weight230.116292084
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 homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.55%; H 9.62%; S 27.83%DFC
Melting PointNot Available
Boiling PointBp20 195°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5430DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9410000000-6e7584587cd3d985a398View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4490000000-98102cebc2c48d74b22eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-6970000000-9c5e41eec7e5e3300c3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-c773fdf031360621bcb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1190000000-572ef3032d9c393ac8ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02vi-2920000000-35003422e7dc6bd6e249View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9810000000-561b48109493ef7c6e95View in MoNA
ChemSpider ID16423
ChEMBL IDCHEMBL3188833
KEGG Compound IDNot Available
Pubchem Compound ID17356
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41448
CRC / DFC (Dictionary of Food Compounds) IDNSN29-I:NSN29-I
EAFUS ID883
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1010211
SuperScent ID17356
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
musty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
berry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
alliaceous
  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.
egg
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nut skin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
crab
  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