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beta-Pinene (FDB015464)

Record Information
Version1.0
Creation date2010-04-08 22:11:51 UTC
Update date2019-11-26 03:11:37 UTC
Primary IDFDB015464
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Pinene
Descriptionbeta-Pinene, also known as 2(10)-pinene or nopinene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. beta-Pinene is possibly neutral.
CAS Number127-91-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.064 g/LALOGPS
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
Chemical FormulaC10H16
IUPAC name6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
InChI IdentifierInChI=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
Isomeric SMILESCC1(C)C2CC1C(=C)CC2
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
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
  • 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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 88.16%; H 11.84%DFC
Melting Point-61.5 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP4.16GRIFFIN,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)splash10-0006-9000000000-f5dc0e6b97bae063b0b22015-03-01View Spectrum
GC-MSbeta-Pinene, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-f8107bfb161eca785a4eSpectrum
GC-MSbeta-Pinene, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a27a5e806c4c8566e6a9Spectrum
GC-MSbeta-Pinene, non-derivatized, GC-MS Spectrumsplash10-00kf-9200000000-8e99ddecfa1da77bc2c0Spectrum
GC-MSbeta-Pinene, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-f8107bfb161eca785a4eSpectrum
GC-MSbeta-Pinene, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a27a5e806c4c8566e6a9Spectrum
GC-MSbeta-Pinene, non-derivatized, GC-MS Spectrumsplash10-00kf-9200000000-8e99ddecfa1da77bc2c0Spectrum
GC-MSbeta-Pinene, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-3d63e7c0ba8f343e5aa2Spectrum
Predicted GC-MSbeta-Pinene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-3900000000-7609f7468fcc152a6752Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-e26a5aa072ee3c657bb12015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-9ce03af98198cbec9a562015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0900000000-83547c837f75972195a62015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-ae6e9f2df0d7b06fe3be2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-5e150dd4370565464dad2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-0900000000-45b2edf143e15a1e58672015-04-25View Spectrum
NMR
TypeDescriptionView
ChemSpider ID14198
ChEMBL IDCHEMBL501351
KEGG Compound IDC09882
Pubchem Compound ID14896
Pubchem Substance IDNot Available
ChEBI ID50025
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36560
CRC / DFC (Dictionary of Food Compounds) IDKCL29-J:KCL29-J
EAFUS ID3043
Dr. Duke IDBETA-PINENE
BIGG IDNot Available
KNApSAcK IDC00000816
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID127-91-3
GoodScent IDrw1344431
SuperScent IDNot Available
Wikipedia IDBeta-pinene
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 inflammatory35472 A substance that reduces or suppresses inflammation.DUKE
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
anti spasmodic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
candidicideDUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
herbicide24527 A substance used to destroy plant pests.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
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
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
spasmogenicDUKE
transdermalDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
pine
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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
turpentine
  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
dry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
resinous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hay
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  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.