(+)-alpha-Carene (CHEM028722)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:38:59 UTC
Update Date2016-11-09 01:18:45 UTC
Accession NumberCHEM028722
Identification
Common Name(+)-alpha-Carene
ClassSmall Molecule
DescriptionA car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-93884a7af1a76cc32a08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-7900000000-793bb2d6aa3f8db90238Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9000000000-45344477a214e42d9a5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-8300012f152492652acbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-0dd9abe352dcea413247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-5900000000-9755ad0ed06110c05ee3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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