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Showing Compound (+)-alpha-Carene (FDB013230)

Record Information
Version1.0
Creation date2010-04-08 22:10:36 UTC
Update date2020-09-17 15:35:01 UTC
Primary IDFDB013230
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+)-alpha-Carene
Description(+)-alpha-Carene, also known as 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. Thus, (+)-alpha-carene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on (+)-alpha-Carene.
CAS Number498-15-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(-)-alpha-CareneChEBI
(-)-Delta(3)-CareneChEBI
(-)-3-CareneChEBI
Car-3-eneChEBI
(-)-a-CareneGenerator
(-)-Α-careneGenerator
(-)-Δ(3)-careneGenerator
(+)-a-CareneGenerator
(+)-Α-careneGenerator
(+)-3-CareneHMDB
(+)-Car-3-eneHMDB
(+)-CareneHMDB
(+)-delta(3)-CareneHMDB
(+)-Delta3-CareneHMDB
(1S)-(+)-3-CareneHMDB
(1S)-3,7,7-trimethylbicyclo[4.1.0]Hept-3-eneHMDB
(1S,6R)-(+)-3-CareneHMDB
(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]Hept-3-eneHMDB
(S)-(+)-3-CareneHMDB
IsodipreneHMDB
3-CareneMeSH
3-Carene, (S)-(cis)-isomerMeSH
3-Carene, (R)-isomerMeSH
delta-3-CareneMeSH
delta(3)-CareneMeSH
delta3-CareneMeSH
(+)-Delta(3)-Carenebiospider
(+)-α-careneGenerator
(+)-δ(3)-careneGenerator
(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-enebiospider
(1S)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-enebiospider
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
Polarizability17.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16
IUPAC name(1R,6S)-3,7,7-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/t8-,9+/m0/s1
InChI KeyBQOFWKZOCNGFEC-DTWKUNHWSA-N
Isomeric SMILESCC1=CC[C@H]2[C@@H](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:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 88.16%; H 11.84%DFC
Melting PointNot Available
Boiling PointBp7.5 168-169°DFC
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
Predicted GC-MS(+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0007-9300000000-a505a9a11252962b37dfSpectrum
Predicted GC-MS(+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-93884a7af1a76cc32a082016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-7900000000-793bb2d6aa3f8db902382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9000000000-45344477a214e42d9a5a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-8300012f152492652acb2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-0dd9abe352dcea4132472016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-5900000000-9755ad0ed06110c05ee32016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-0900000000-fe6e7a79de7a2082a2e32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-9100000000-5b935d0acf76a97f76472021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000y-9000000000-13543cbeb4a02cf4c7e62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7c-9000000000-269ecd399ee71893e7432021-09-24View Spectrum
NMRNot Available
ChemSpider ID391428
ChEMBL IDNot Available
KEGG Compound IDC11382
Pubchem Compound ID443156
Pubchem Substance IDNot Available
ChEBI ID7
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34697
CRC / DFC (Dictionary of Food Compounds) IDJPP07-X:HPX12-N
EAFUS IDNot Available
Dr. Duke ID(+)-CAR-3-ENE
BIGG IDNot Available
KNApSAcK IDC00011044
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1382041
SuperScent ID443156
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
lemon
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  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).