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Record Information
Version2.0
Created at2022-09-05 23:56:50 UTC
Updated at2022-09-05 23:56:50 UTC
NP-MRD IDNP0222179
Secondary Accession NumbersNone
Natural Product Identification
Common Nameβ-pinene
Description
Structure
Thumb
Synonyms
ValueSource
2(10)-PineneChEBI
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptaneChEBI
NopineneChEBI
PseudopineneChEBI
b-PineneGenerator
Β-pineneGenerator
2,2,6-Trimethylbicyclo[3.1.1]hept-2-eneHMDB
6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptaneHMDB
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane, 9ciHMDB
6,6-Dimethyl-2-methylenenorpinaneHMDB
6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptaneHMDB
Pinene, betaHMDB
TerbentheneHMDB
TerebentheneHMDB
Chemical FormulaC10H16
Average Mass136.2380 Da
Monoisotopic Mass136.12520 Da
IUPAC Name6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
Traditional Nameβ-PINENE
CAS Registry NumberNot Available
SMILES
CC1(C)C2CC1C(=C)CC2
InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
InChI KeyWTARULDDTDQWMU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.94ALOGPS
logP2.86ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.65 m³·mol⁻¹ChemAxon
Polarizability17.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036560
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015464
KNApSAcK IDC00000816
Chemspider ID14198
KEGG Compound IDC09882
BioCyc IDCPD-3221
BiGG IDNot Available
Wikipedia LinkBeta-pinene
METLIN IDNot Available
PubChem Compound14896
PDB IDNot Available
ChEBI ID50025
Good Scents IDNot Available
References
General References
  1. Lakusic D, Ristic M, Slavkovska V, Lakusic B: Seasonal variations in the composition of the essential oils of rosemary (Rosmarinus officinalis, Lamiaceae). Nat Prod Commun. 2013 Jan;8(1):131-4. [PubMed:23472478 ]
  2. Pragadheesh VS, Yadav A, Singh M, Chanotiya CS: Characterization of volatile components of Zingiber roseum essential oil using capillary GC on modified cyclodextrins. Nat Prod Commun. 2013 Feb;8(2):221-4. [PubMed:23513734 ]
  3. Suksathan R, Sookkhee S, Anuntalabhochai S, Chansakaow S: Chemical composition and antibacterial activity of rhizome oils from five Hedychium species. Nat Prod Commun. 2013 Apr;8(4):519-22. [PubMed:23738469 ]
  4. Murugan R, Mallavarapu GR, Sudha V, Brindha P: Pogostemon hirsutus oil, rich in abietane diterpenes. Nat Prod Commun. 2013 Dec;8(12):1771-2. [PubMed:24555296 ]
  5. LOTUS database [Link]