Record Information
Version1.0
Creation date2010-04-08 22:11:12 UTC
Update date2019-11-26 03:09:51 UTC
Primary IDFDB014324
Secondary Accession Numbers
  • FDB006638
Chemical Information
FooDB Namealpha-Carene
Descriptionalpha-Carene, also known as 3-carene or Delta-car-3-ene, 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 alpha-Carene.
CAS Number13466-78-9
Structure
Thumb
Synonyms
SynonymSource
3-CareneChEBI
CareneChEBI
Delta-Car-3-eneChEBI
Delta(3)-CareneChEBI
Δ-car-3-eneGenerator
Δ(3)-careneGenerator
a-CareneGenerator
Α-careneGenerator
(+-)-3-CareneHMDB
(+-)-delta3-CareneHMDB
3,7,7-Trimethyl-bicyclo[4.1.0]hept-3-eneHMDB
3,7,7-trimethylbicyclo[4.1.0]-3-HepteneHMDB
3,7,7-trimethylbicyclo[4.1.0]Hept-3-eneHMDB
3-delta-CareneHMDB
Car-3-eneHMDB
Delta3-CareneHMDB, MeSH
3-Carene, (R)-isomerMeSH
(+)-3-CareneMeSH
3-Carene, (S)-(cis)-isomerMeSH
3,7,7-Trimethylbicyclo[4.1.0]-3-heptenebiospider
3,7,7-Trimethylbicyclo[4.1.0]hept-3-enedb_source
Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-biospider
delta-Car-3-enebiospider
delta3-Carenemanual
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
Polarizability17.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16
IUPAC name3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
InChI IdentifierInChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChI KeyBQOFWKZOCNGFEC-UHFFFAOYSA-N
Isomeric SMILESCC1=CCC2C(C1)C2(C)C
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
  • 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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 CompositionC 88.16%; H 11.84%DFC
Melting Point< 25 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP4.38GRIFFIN,S ET AL. (1999)
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)splash10-0006-9200000000-6f53c0dfbf019c75e0e4Spectrum
GC-MSMonoterpenes, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-3cb153cbc6bdcec14769Spectrum
Predicted GC-MSMonoterpenes, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0007-9300000000-a505a9a11252962b37dfSpectrum
Predicted GC-MSMonoterpenes, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-93884a7af1a76cc32a08Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-7900000000-d4448a7be536a565c4ffSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9000000000-d506fdf04d0ebddf738bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-8300012f152492652acbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-0dd9abe352dcea413247Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-5900000000-71cf88dcf91777c6bdfcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-9100000000-5b935d0acf76a97f7647Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000y-9000000000-13543cbeb4a02cf4c7e6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7c-9000000000-269ecd399ee71893e743Spectrum
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, Negativesplash10-001r-0900000000-fe6e7a79de7a2082a2e3Spectrum
NMR
TypeDescriptionView
ChemSpider ID24263
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID26049
Pubchem Substance IDNot Available
ChEBI ID35661
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35619
CRC / DFC (Dictionary of Food Compounds) IDJPP07-X:JPP07-X
EAFUS ID526
Dr. Duke IDDELTA-CARENE|DELTA-CAR-3-ENE|CAR-3-ENE|3-CARENE|DELTA-3-CARENE|CAREN-3
BIGG IDNot Available
KNApSAcK IDC00000839
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID13466-78-9
GoodScent IDrw1014471
SuperScent IDNot Available
Wikipedia IDCarene
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
allergenic50904 A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.DUKE
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
anti inflammatory35472 A substance that reduces or suppresses inflammation.DUKE
dermatitigenicDUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
insectifuge24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
irritantDUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
lemon
  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
resin
  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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  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.