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Showing Compound 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
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
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane, 9CIdb_source
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptanebiospider
beta-Pinenebiospider
β-pineneGenerator
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 substance that triggers an immune response, causing allergic reactions. Its biological role is to stimulate the immune system, but it has no therapeutic applications. Key medical uses include diagnosing allergies and developing immunotherapies to desensitize patients to specific allergens, reducing the risk of severe reactions.DUKE
Anti-inflammatory35472 An agent that reduces inflammation, playing a biological role in suppressing immune responses and therapeutic applications in managing pain, swelling, and redness. Key medical uses include treating arthritis, allergies, and autoimmune disorders, as well as relieving symptoms of conditions such as asthma and dermatitis.DUKE
Anti septic33281 An agent that prevents or reduces the growth of microorganisms, such as bacteria, fungi, or viruses, to promote wound healing and prevent infection. Therapeutically, anti septics are used to treat minor cuts, scrapes, and burns, and are commonly applied topically to reduce the risk of infection and promote tissue repair. Key medical uses include wound care, surgical site preparation, and skin infection management.DUKE
Anti-spasmodic52217 An agent that relaxes smooth muscle, reducing muscle spasms and cramps. It plays a biological role in regulating muscle tone and is therapeutically applied to treat conditions such as irritable bowel syndrome, menstrual cramps, and muscle spasms, providing relief from abdominal pain and discomfort.DUKE
CandidicideAn agent that kills Candida species, such as Candida albicans, reducing fungal infections. Therapeutically, it is used to treat candidiasis, with key medical applications in managing oral thrush, vaginal yeast infections, and other fungal diseases.DUKE
Name48318 flavorDUKE
Herbicide24527 A chemical agent that kills or inhibits plant growth, used in agriculture to control weeds and pests. It has no direct biological role or therapeutic applications in human medicine, but its development has led to the creation of related compounds with potential medical uses, such as anticancer agents.DUKE
Insectifuge24852 A substance that repels insects, playing a biological role in plant defense. Therapeutically, it has applications in preventing insect-borne diseases. Key medical uses include topical repellents for malaria, dengue fever, and other vector-borne illnesses, reducing the risk of transmission.DUKE
IrritantAn agent that causes slight inflammation or discomfort, stimulating a biological response. Therapeutically, it can be used to increase blood flow or stimulate healing. Key medical uses include treating wounds, skin conditions, and respiratory issues, such as congestion, by inducing a mild inflammatory response to promote recovery.DUKE
Perfumery48318 The art of creating fragrances, playing a biological role in emotional and sensory stimulation. Therapeutically, perfumery has applications in aromatherapy, reducing stress and anxiety. Key medical uses include mood enhancement, pain management, and promoting relaxation, with certain scents exhibiting anti-anxiety and anti-depressant properties.DUKE
Pesticide25944 An agent that kills or repels pests, playing a biological role in controlling insect, weed, and fungal populations. Therapeutically, pesticides have limited applications, but some are used to treat ectoparasitic infestations, such as lice and scabies. Key medical uses include topical treatments for head lice and scabies, highlighting their role in managing parasitic infections.DUKE
SpasmogenicAn agent that induces spasms, causing sudden involuntary muscular contractions. It plays a biological role in stimulating muscle activity. Therapeutically, it has applications in diagnosing and treating muscle disorders. Key medical uses include assessing muscle function and treating conditions like muscle atrophy, with potential applications in physical therapy and rehabilitation.DUKE
TransdermalA route of administration where active ingredients are delivered through the skin for systemic distribution, used therapeutically to manage conditions like pain, hormone replacement, and smoking cessation, with key medical applications including patches and implants for controlled release of medications.DUKE
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.