Record Information
Version1.0
Creation date2010-04-08 22:11:32 UTC
Update date2019-11-27 17:28:15 UTC
Primary IDFDB014908
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+)-4(10)-Thujene
Description(-)-4(10)-Thujene, also known as (1S,5S)-sabinene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (-)-4(10)-thujene is considered to be an isoprenoid lipid molecule (-)-4(10)-Thujene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number2009-00-9
Structure
Thumb
Synonyms
SynonymSource
(1S,5S)-1-Isopropyl-4-methylenebicyclo[3.1.0]hexaneChEBI
(1S,5S)-SabineneChEBI
(-)-SabineneHMDB
(1S,5S)-4-Methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexaneHMDB
(1S,5S)-Thuj-4(10)-eneHMDB
(+)-4(10)-Thujenemanual
(+)-Sabinenebiospider
(1R,5R)-1-isopropyl-4-methylenebicyclo[3.1.0]hexanemanual
(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexanemanual
(1R,5R)-SabineneChEBI
(1R,5R)-thuj-4(10)-enemanual
D-Sabinenemanual
Predicted Properties
PropertyValueSource
Water Solubility0.064 g/LALOGPS
logP3.04ALOGPS
logP2.86ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.65 m³·mol⁻¹ChemAxon
Polarizability17.25 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H16
IUPAC name(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane
InChI IdentifierInChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1
InChI KeyNDVASEGYNIMXJL-UWVGGRQHSA-N
Isomeric SMILESCC(C)[C@]12C[C@H]1C(=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
OntologyNo ontology term
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 PointBp160 163-165°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +95 (c, 20 in CCl4)DFC
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, Positivesplash10-0006-9300000000-43ee0b8daa63f9fb31f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-3136e5a49973e2d4b9b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5900000000-ae57d4f53c8a796d6183View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7i-9100000000-638e2949ce61df63a67fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-360eebc69f988d8437b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-f19e62bab67672d01172View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-5900000000-3caad63de3717d5084ebView in MoNA
ChemSpider ID9063235
ChEMBL IDNot Available
KEGG Compound IDC20230
Pubchem Compound ID10887971
Pubchem Substance IDNot Available
ChEBI ID50029
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36076
CRC / DFC (Dictionary of Food Compounds) IDJDV98-X:JXJ57-M
EAFUS IDNot Available
Dr. Duke ID(+)-SABINENE|D-SABINENE
BIGG IDNot Available
KNApSAcK IDC00000857
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDSabinene
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— 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.