Record Information
Version1.0
Creation date2010-04-08 22:04:57 UTC
Update date2019-11-26 02:56:27 UTC
Primary IDFDB001413
Secondary Accession Numbers
  • FDB014963
  • FDB017556
Chemical Information
FooDB Name(+/-)-alpha-Thujene
Description(-)-3-Thujene, also known as alpha-thuiene or origanene, 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 (-)-3-Thujene.
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-ThujeneMeSH, HMDB
a-ThujeneGenerator
Α-thujeneGenerator
(+/-)-a-thujeneGenerator
(+/-)-α-thujeneGenerator
α-thuienebiospider
α-thujenebiospider
2-Methyl-5-(1-methylethyl)-bicyclo(3.1.0)hex-2-enebiospider
2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-enebiospider
2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-enebiospider
3-Thujenebiospider
5-Isopropyl-2-methylbicyclo(3.1.0)hex-2-enebiospider
Alpha-thuienebiospider
Alpha-thujenbiospider
Alpha-thujenebiospider
Bicyclo(3.1.0)hex-2-ene, 2-methyl-5-(1-methylethyl)-biospider
Thujienebiospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
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 CompositionNot Available
Melting PointNot Available
Boiling PointBoiling Pt : 151 oC
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
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-6db7463ab930e173a5fbSpectrum
Predicted GC-MS(+/-)-alpha-Thujene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-f6696ae21eb8259685e8Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-e173719ed4c85f788fe7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5900000000-350505d1c320ef715816Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pe9-9100000000-cf24b60e46aa0956706eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b9baf692878a51dd015bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-3ce9abf1e237066f2652Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-5900000000-6d7bb48e804a65f8fa43Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a013b4ae27f975ab5621Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a013b4ae27f975ab5621Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-9800000000-68cde2f9eedb4de0d0d1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-9200000000-4730e1cc8432211be710Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0016-9300000000-993ebab2ed43e04e245dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-425d5ed9f546e1c10502Spectrum
NMR
TypeDescriptionView
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID17868
Pubchem Substance IDNot Available
ChEBI ID50031
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDTHUJENE|ALPHA-THUJENE
BIGG IDNot Available
KNApSAcK IDC00000184
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID2867-05-2
GoodScent IDrw1053601
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
wood
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
green
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herb
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.