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Showing Compound 2,3 or 10-Mercaptopinane (FDB009794)

Record Information
Version1.0
Creation date2010-04-08 22:08:48 UTC
Update date2018-05-28 23:25:35 UTC
Primary IDFDB009794
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3 or 10-Mercaptopinane
Description2,3 or 10-Mercaptopinane belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on 2,3 or 10-Mercaptopinane.
CAS Number23832-18-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,6,6-Trimethyl-bicyclo(3.1.1)heptane-2-thiolHMDB
2,6,6-Trimethyl-bicyclo[3.1.1]heptane-2-thiolHMDB
2,6,6-trimethylbicyclo(3.1.1)Heptane-2-thiolHMDB
2-,3-,10-MercaptopinaneHMDB
2-mercapto-PinaneHMDB
2-MercaptopinaneHMDB
2-PinanethiolHMDB
2-Pinanethiol (6ci,8ci)HMDB
Pinanyl mercaptanHMDB
2-Mercapto-pinaneHMDB
2-Pinanethiol (6CI,8CI)biospider
2,6,6-Trimethylbicyclo(3.1.1)heptane-2-thiolbiospider
Bicyclo(3.1.1)heptane-2-thiol, 2,6,6-trimethyl-biospider
Bicyclo[3.1.1]heptane-2-thiol, 2,6,6-trimethyl-biospider
Pinane, 2-mercapto-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0099 g/LALOGPS
logP4.34ALOGPS
logP2.94ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.93ChemAxon
pKa (Strongest Basic)-9.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.68 m³·mol⁻¹ChemAxon
Polarizability20.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18S
IUPAC name2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol
InChI IdentifierInChI=1S/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3
InChI KeyZPUCQOXKFCVYGL-UHFFFAOYSA-N
Isomeric SMILESCC1(C)C2CC1C(C)(S)CC2
Average Molecular Weight170.315
Monoisotopic Molecular Weight170.112921266
Classification
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,3 or 10-Mercaptopinane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059i-4900000000-c803f70eb2b21112d9d4Spectrum
Predicted GC-MS2,3 or 10-Mercaptopinane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-266ab295c9faac0aebb52016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-4c015c984a18906375f12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0900000000-b6fade1b7157dc8ed7f22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-0900000000-58840d75168fa536584c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0900000000-b027e402ea90a461c6f22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-6900000000-a9a2f672bcf385ae2f292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-a408b3cb85c882dcb9a02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-a408b3cb85c882dcb9a02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-a408b3cb85c882dcb9a02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-19d991403563785597482021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-4e81aee3a6d1d79cb4152021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0900000000-54e52add685c66766d192021-09-23View Spectrum
NMRNot Available
ChemSpider ID82165
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID90984
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32377
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2190
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 ID90984
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
grapefruit
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sulfurous
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference