(+)-alpha-Carene (CED0053266)

Record Information
Version1.0
Creation Date2016-05-26 00:38:59 UTC
Update Date2026-04-06 09:10:28 UTC
Accession NumberCHEM028722
Identification
Common Name(+)-alpha-Carene
ClassSmall Molecule
Description
(+)-alpha-Carene is a compound with the formula C10H16 and an average molecular weight of 136.24 g/mol. (+)-alpha-Carene belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This substance is found in or released from 14 recorded sources across multiple 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 context of food, food processing and cookware, it is found in food packaging and the treatment of hops. It is also present in synthetic textiles and carpets and rugs within the textiles, leather and furnishings sector. Other recorded sources include medical devices in the healthcare, pharmaceuticals and veterinary products sector, as well as lubricants utilized in both industrial manufacturing and chemical processing and the energy, oil and gas sectors. One additional sector is also recorded. Recorded exposure routes for (+)-alpha-Carene include oral, touch, and inhalation.
Contaminant Type
  • PFAS
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+)-3-CareneChEBI
(+)-alpha-CareneChEBI
(+)-Delta(3)-CareneChEBI
(1S)-(+)-3-CareneChEBI
(1S)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-eneChEBI
(1S,6R)-(+)-3-CareneChEBI
(S)-(+)-3-CareneChEBI
IsodipreneChEBI
(1S,6R)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-eneKegg
(+)-a-CareneGenerator
(+)-Α-careneGenerator
(+)-Δ(3)-careneGenerator
3-CareneMeSH
3-Carene, (S)-(cis)-isomerMeSH
3-Carene, (R)-isomerMeSH
(+)-Car-3-eneKEGG
(+)-Carene-3PhytoBank
(+)-delta3-CarenePhytoBank
(+)-Δ3-CarenePhytoBank
(1S)-3-CarenePhytoBank
(1S,6R)-3-CarenePhytoBank
3,7,7-Trimethylbicyclo[4.1.0]hept-3-enePhytoBank
(±)-3-CarenePhytoBank
(±)-delta3-CarenePhytoBank
(±)-Δ3-CarenePhytoBank
delta3-CarenePhytoBank
Δ3-CarenePhytoBank
delta-3-CarenePhytoBank
δ-3-CarenePhytoBank
Chemical FormulaC10H16
Average Molecular Mass136.238 g/mol
Monoisotopic Mass136.125 g/mol
CAS Registry Number498-15-7
IUPAC Name(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
Traditional Name(+)-delta(3)-carene
SMILES[H][C@@]12CC=C(C)C[C@]1([H])C2(C)C
InChI IdentifierInChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1
InChI KeyBQOFWKZOCNGFEC-BDAKNGLRSA-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
  • Carane monoterpenoid
  • Bicyclic 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 Solubility0.15 g/LALOGPS
logP3.64ALOGPS
logP2.8ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-93884a7af1a76cc32a08Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-7900000000-793bb2d6aa3f8db90238Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uxu-9000000000-45344477a214e42d9a5aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-8300012f152492652acbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-0dd9abe352dcea413247Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014r-5900000000-9755ad0ed06110c05ee3Not 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
3149.0Log mg/kg[1800:5600]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
553Treatment Of HopsFood, food processing & cookwareNot Available
597ChemosterilantsAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)101.749
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)325.955
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)600.218
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)109.222
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)299.875
Steroid 21-hydroxylase structureClick to view 3D structureSteroid 21-hydroxylaseP08686HumansPredicted (SEA)148.614
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)58.2312
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)42.2721
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)4727.16
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)2278.72
Click to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP11715Rattus norvegicusPredicted (SEA)94.9761
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)5619.16
Neuronal acetylcholine receptor subunit alpha-7 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P36544HumansPredicted (SEA)1921.47
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)611.35
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)5702.3
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)3357.48
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)2064.41
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)5697.47
Click to view 3D structureExtended-spectrum beta-lactamase PER-6D5HSX5Aeromonas allosaccharophilaPredicted (SEA)5.0602
Click to view 3D structureADC-14 proteinQ0VTR6Acinetobacter genomosp. 3Predicted (SEA)5.0602
Click to view 3D structureBeta-lactamase SHV-11Q7X575Escherichia coliPredicted (SEA)5.0602
Click to view 3D structureADC-16 proteinQ0VTR8Acinetobacter genomosp. 3Predicted (SEA)5.0602
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)6723.45
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)1135.74
NPC1-like intracellular cholesterol transporter 1 structureClick to view 3D structureNPC1-like intracellular cholesterol transporter 1Q9UHC9HumansPredicted (SEA)40.0145
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00011044
BiGG IDNot Available
BioCyc IDCPD-8756
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID7
PubChem Compound ID443156
Kegg Compound IDC11382
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22183881
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22277889
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=8373196