Record Information
Version1.0
Creation date2010-04-08 22:11:34 UTC
Update date2018-01-23 19:38:22 UTC
Primary IDFDB014963
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(-)-3-Thujene
DescriptionOccurs in essential oils. (-)-3-Thujene is found in herbs and spices.
CAS Number3917-48-4
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-eneChEBI
5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-eneChEBI
alpha-ThuieneChEBI
alpha-ThujenChEBI
OriganeneChEBI
a-ThuieneGenerator
Α-thuieneGenerator
a-ThujenGenerator
Α-thujenGenerator
(-)-alpha-ThujeneHMDB
(1R,5S)-2-Methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-eneHMDB
(1R,5S)-5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-eneHMDB
(1R,5S)-Thuj-2-eneHMDB
alpha-ThujeneHMDB
a-ThujeneGenerator
Α-thujeneGenerator
(1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-enebiospider
(1R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-enebiospider
(1R,5S)-thuj-2-enebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP4.07ALOGPS
logP2.8ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.36 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H16
IUPAC name2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
InChI IdentifierInChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3
InChI KeyKQAZVFVOEIRWHN-UHFFFAOYSA-N
Isomeric SMILESCC(C)C12CC1C(C)=CC2
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
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
  • Bicyclic monoterpenoid
  • Thujane monoterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 88.16%; H 11.84%DFC
Melting PointNot Available
Boiling PointBp 150.5-152.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -14.76DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4559DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-f6696ae21eb8259685e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-e173719ed4c85f788fe7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5900000000-350505d1c320ef715816View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pe9-9100000000-cf24b60e46aa0956706eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b9baf692878a51dd015bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-3ce9abf1e237066f2652View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-5900000000-6d7bb48e804a65f8fa43View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-6db7463ab930e173a5fbView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID637518
Pubchem Substance IDNot Available
ChEBI ID50033
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJXM75-F:JXM78-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00011052
HET 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
FoodReference
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