(+)-4(10)-Thujene (CED0097498)

Record Information
Version1.0
Creation Date2016-05-26 01:31:09 UTC
Update Date2026-03-31 17:32:57 UTC
Accession NumberCHEM029926
Identification
Common Name(+)-4(10)-Thujene
ClassSmall Molecule
Description
(+)-4(10)-Thujene is an organic compound with the chemical formula C10H16 and an average molecular weight of 136.24 g/mol. (+)-4(10)-Thujene belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound is found in or released from 20 recorded sources across several diverse sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, batteries, printed circuit boards, wires and cables, and one additional source. In the realm of food, food processing and cookware, it is linked to food contact materials, food packaging, the treatment of hops, the preparation of wort, and the preparation of vinegar. Its presence is also noted in household cleaning and consumer products, specifically regarding tobacco product cases, pipe accessories, and other smoking requisites. Additionally, it is found in energy, oil and gas as lubricants, and in healthcare, pharmaceuticals and veterinary products specifically within medical devices. It is also associated with synthetic textiles, carpets, rugs, and two other sectors. Recorded routes of exposure for (+)-4(10)-Thujene include touch, oral, and inhalation.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
Synonyms
ValueSource
(1R,5R)-1-Isopropyl-4-methylenebicyclo[3.1.0]hexaneChEBI
(1R,5R)-SabineneChEBI
(1R,5R)-(+)-4(10)-ThujeneHMDB
(1R,5R)-(+)-SabineneHMDB
(1R,5R)-4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexaneHMDB
1-Isopropyl-4-methylenebicyclo[3.1.0]hexaneHMDB
4(10)-ThujeneHMDB
4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexaneHMDB
SabeneneHMDB
SabinenHMDB
SabineneHMDB
(+)-4(10)-ThujeneHMDB
(+)-SabineneHMDB
d-4(10)-ThujenePhytoBank
d-SabinenePhytoBank
Chemical FormulaC10H16
Average Molecular Mass136.238 g/mol
Monoisotopic Mass136.125 g/mol
CAS Registry Number2009-00-9
IUPAC Name(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane
Traditional Name(+)-sabinene
SMILESCC(C)[C@@]12C[C@@H]1C(=C)CC2
InChI IdentifierInChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1
InChI KeyNDVASEGYNIMXJL-NXEZZACHSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Polarizability17.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-9200000000-6dcba8d83baca68ed92bNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-3136e5a49973e2d4b9b9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-5900000000-ae57d4f53c8a796d6183Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a7i-9100000000-638e2949ce61df63a67fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-360eebc69f988d8437b9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-f19e62bab67672d01172Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014r-5900000000-3caad63de3717d5084ebNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0007-9200000000-9b768262d1cb11f6f1e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0016-9300000000-1b1afd2ab94c87902ffaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9300000000-c6988a878e76669ec23dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-a013b4ae27f975ab5621Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-a013b4ae27f975ab5621Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000l-8900000000-e2c494c1ae77db4c3c52Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3244.0Log mg/kg[1800:5800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
494Food contact materialsFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7748.1
Click to view 3D structureNuclear hormone receptor isoform AA0A0K0EQJ4Strongyloides stercoralisPredicted (SEA)176.796
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)6685.54
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)7721.86
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)7710.26
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7770.13
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)7478.35
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)7338.07
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)7682.86
Click to view 3D structureVitamin D3 receptorP48281Mus musculusPredicted (SEA)19.9294
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)7731.52
Ferritin heavy chain structureClick to view 3D structureFerritin heavy chainP02794HumansPredicted (SEA)0.233548
Click to view 3D structureVitamin D3 receptorO42392Gallus gallusPredicted (SEA)13.3901
Click to view 3D structureVitamin D3 receptorP13053Rattus norvegicusPredicted (SEA)14.7135
Click to view 3D structureVitamin D3 receptorA3RGC1Sus scrofaPredicted (SEA)15.5698
Vitamin D-binding protein structureClick to view 3D structureVitamin D-binding proteinP02774HumansPredicted (SEA)15.5698
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)7353.79
Vitamin D3 receptor structureClick to view 3D structureVitamin D3 receptorP11473HumansPredicted (SEA)3122.07
Click to view 3D structureEukaryotic elongation factor 2 kinaseP70531Rattus norvegicusPredicted (SEA)57.3749
NACHT, LRR and PYD domains-containing protein 3 structureClick to view 3D structureNACHT, LRR and PYD domains-containing protein 3Q96P20HumansPredicted (SEA)3936.45
Click to view 3D structureVitamin D3 receptor AQ9PTN2Danio rerioPredicted (SEA)14.5578
Click to view 3D structureVitamin D3 receptorQ28037Bos taurusPredicted (SEA)15.1806
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)7389.29
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)6983.54
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)7199.42
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0036076
FooDB IDFDB097355
Phenol Explorer IDNot Available
KNApSAcK IDC00000857
BiGG IDNot Available
BioCyc IDCPD-14013
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSabinene
Chemspider ID9063235
ChEBI ID50029
PubChem Compound ID10887971
Kegg Compound IDC20230
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM