Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:51 UTC |
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Update date | 2019-11-26 03:11:37 UTC |
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Primary ID | FDB015464 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | beta-Pinene |
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Description | beta-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. |
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CAS Number | 127-91-3 |
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Structure | |
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Synonyms | Synonym | Source |
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2(10)-Pinene | ChEBI | 6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane | ChEBI | Nopinene | ChEBI | Pseudopinene | ChEBI | b-Pinene | Generator | Β-pinene | Generator | 2,2,6-Trimethylbicyclo[3.1.1]hept-2-ene | HMDB | 6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptane | HMDB | 6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane, 9ci | HMDB | 6,6-Dimethyl-2-methylenenorpinane | HMDB | 6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptane | HMDB | Pinene, beta | HMDB | Terbenthene | HMDB | Terebenthene | HMDB | 6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane, 9CI | db_source | 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane | biospider | beta-Pinene | biospider | β-pinene | Generator |
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Predicted Properties | |
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Chemical Formula | C10H16 |
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IUPAC name | 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane |
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InChI Identifier | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 |
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InChI Key | WTARULDDTDQWMU-UHFFFAOYSA-N |
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Isomeric SMILES | CC1(C)C2CC1C(=C)CC2 |
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Average Molecular Weight | 136.238 |
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Monoisotopic Molecular Weight | 136.125200515 |
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Classification |
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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. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Pinane monoterpenoid
- Bicyclic monoterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 88.16%; H 11.84% | DFC |
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Melting Point | -61.5 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 4.16 | GRIFFIN,S ET AL. (1999) |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-f5dc0e6b97bae063b0b2 | 2015-03-01 | View Spectrum | GC-MS | beta-Pinene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-f8107bfb161eca785a4e | Spectrum | GC-MS | beta-Pinene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-a27a5e806c4c8566e6a9 | Spectrum | GC-MS | beta-Pinene, non-derivatized, GC-MS Spectrum | splash10-00kf-9200000000-8e99ddecfa1da77bc2c0 | Spectrum | GC-MS | beta-Pinene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-f8107bfb161eca785a4e | Spectrum | GC-MS | beta-Pinene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-a27a5e806c4c8566e6a9 | Spectrum | GC-MS | beta-Pinene, non-derivatized, GC-MS Spectrum | splash10-00kf-9200000000-8e99ddecfa1da77bc2c0 | Spectrum | GC-MS | beta-Pinene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-3d63e7c0ba8f343e5aa2 | Spectrum | Predicted GC-MS | beta-Pinene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-3900000000-7609f7468fcc152a6752 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-e26a5aa072ee3c657bb1 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-9ce03af98198cbec9a56 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dr-0900000000-83547c837f75972195a6 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-ae6e9f2df0d7b06fe3be | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-5e150dd4370565464dad | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-0900000000-45b2edf143e15a1e5867 | 2015-04-25 | View Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 14198 |
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ChEMBL ID | CHEMBL501351 |
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KEGG Compound ID | C09882 |
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Pubchem Compound ID | 14896 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 50025 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB36560 |
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CRC / DFC (Dictionary of Food Compounds) ID | KCL29-J:KCL29-J |
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EAFUS ID | 3043 |
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Dr. Duke ID | BETA-PINENE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00000816 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 127-91-3 |
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GoodScent ID | rw1344431 |
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SuperScent ID | Not Available |
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Wikipedia ID | Beta-pinene |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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allergenic | 50904 | 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 inflammatory | 35472 | A substance that reduces or suppresses inflammation. | DUKE | anti septic | 33281 | A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. | DUKE | anti spasmodic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | candidicide | | | DUKE | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | herbicide | 24527 | A substance used to destroy plant pests. | DUKE | insectifuge | 24852 | 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 | irritant | | | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE | spasmogenic | | | DUKE | transdermal | | | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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pine |
- 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
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| resin |
- 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 |
- 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 |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| resinous |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| hay |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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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.
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