Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1R,5R)- (CHEM015040)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:41:56 UTC
Update Date2016-11-09 01:15:08 UTC
Accession NumberCHEM015040
Identification
Common NameBicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-, (1R,5R)-
ClassSmall Molecule
DescriptionA pinene that is bicyclo[3.1.1]hept-2-ene substituted by methyl groups at positions 2, 6 and 6 respectively.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+-)-2-PineneChEBI
(+-)-alpha-PineneChEBI
2-PineneChEBI
Acintene aChEBI
Pin-2(3)-eneChEBI
(+-)-a-PineneGenerator
(+-)-Α-pineneGenerator
(-)-a-PineneGenerator
(-)-Α-pineneGenerator
(+)-alpha-PineneHMDB
(+)-Pin-2(3)-eneHMDB
(1R)-2,6,6-trimethylbicyclo[3.1.1]Hept-2-eneHMDB
(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]Hept-2-eneHMDB
1R-(+)-a-PineneHMDB
1R-(+)-alpha-PineneHMDB
1R-a-PineneHMDB
1R-alpha-PineneHMDB
2,6,6-Trimethyl-bicyclo(3.1.1)hept-2-eneHMDB
2,6,6-trimethylbicyclo[3.1.1]Hept-2-eneHMDB
alpha-Pinene(dextro)HMDB
Wilt prufMeSH, HMDB
alpha-Pinene, pineneMeSH, HMDB
alpha-PineneMeSH
Chemical FormulaC10H16
Average Molecular Mass136.234 g/mol
Monoisotopic Mass136.125 g/mol
CAS Registry Number7785-70-8
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
Traditional Nameα pinene
SMILESCC1=CC[C@@H]2C[C@H]1C2(C)C
InChI IdentifierInChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
InChI KeyGRWFGVWFFZKLTI-RKDXNWHRSA-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
  • Pinane 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 Solubility0.16 g/LALOGPS
logP3.66ALOGPS
logP2.8ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.22 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9100000000-a60ab99ee5e5c7f8221eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-1005b74eeee7aefc15d2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9100000000-a60ab99ee5e5c7f8221eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-1005b74eeee7aefc15d2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-efa1a7d8bd0221192f0dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-efa1a7d8bd0221192f0dSpectrum
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0006-9100000000-52b771571716202412acSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-3900000000-f1a2e0db65f2722f2ef7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-5e150dd4370565464dadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-5e150dd4370565464dadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-0900000000-b5dcbaea24fd03f1cbf9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a013b4ae27f975ab5621Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a013b4ae27f975ab5621Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-1a368fcdf84da3da6f72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-89e84f859d8f1f97d5c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-fb8d56b761aae12a505cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0900000000-bfe7e4ba927cd83956b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-32bfa268614bcd6c4f81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-32bfa268614bcd6c4f81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-0900000000-eb6403ceb156dbbc7ce8Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-9b0f9df98b1755fa0b1fSpectrum
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 IDHMDB0302508
FooDB IDFDB004843
Phenol Explorer IDNot Available
KNApSAcK IDC00000805
BiGG IDNot Available
BioCyc IDAlpha-pinene
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAlpha-Pinene
Chemspider ID6402
ChEBI ID36740
PubChem Compound IDNot Available
Kegg Compound IDC09880
YMDB IDNot Available
ECMDB IDM2MDB005723
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11868675
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23513743