Record Information
Version1.0
Creation date2010-04-08 22:11:34 UTC
Update date2015-07-20 23:13:01 UTC
Primary IDFDB014950
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameThiogeraniol
DescriptionFlavouring and perfumery ingredient
CAS Number39067-80-6
Structure
Thumb
Synonyms
SynonymSource
(e)-3,7-Dimethyl-2,6-octadiene-1-thiolHMDB
(e)-3,7-Dimethylocta-2,6-diene-1-thiolHMDB
(Z)-3,7-Dimethylocta-2,6-diene-1-thiolHMDB
3,7-Dimethyl-(2E)-2,6-octadiene-1-thiolHMDB
3,7-Dimethyl-(e)-2,6-octadiene-1-thiolHMDB
Geranyl mercaptanHMDB
(E)-3,7-Dimethylocta-2,6-diene-1-thiolbiospider
2,6-Octadiene-1-thiol, 3,7-dimethyl-, (2E)-biospider
2,6-Octadiene-1-thiol, 3,7-dimethyl-, (E)-biospider
3,7-Dimethyl-(2e)-2,6-octadiene-1-thiolHMDB
3,7-Dimethyl-2,6-octadiene-1-thiol, (E)-biospider
Thiogeranioldb_source
Predicted Properties
PropertyValueSource
Water Solubility0.082 g/LALOGPS
logP4.17ALOGPS
logP3.75ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)10ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.21 m³·mol⁻¹ChemAxon
Polarizability21.29 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18S
IUPAC name(2Z)-3,7-dimethylocta-2,6-diene-1-thiol
InChI IdentifierInChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
InChI KeyFACAUSJJVBMWLV-YFHOEESVSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C/CS
Average Molecular Weight170.315
Monoisotopic Molecular Weight170.112921266
Classification
Description belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.52%; H 10.65%; S 18.83%DFC
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pvl-9500000000-e2affcb304c9eeb91bb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-5a39d869cd09fa835862View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ui-8900000000-2319ddc2a0e3b9990ceaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldi-9000000000-9d571ef656587f3bdd87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-2900000000-5c7b4ab9c3c9f3f44707View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-a23b779607829492894aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9200000000-c3ff2ac0da32b0d01676View in MoNA
ChemSpider ID4940557
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6435868
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36106
CRC / DFC (Dictionary of Food Compounds) IDJXL58-X:JXL59-Y
EAFUS ID3663
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005721
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
minty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
catty
  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