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 |
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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 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-inflammatory | 35472 | 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 septic | 33281 | 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-spasmodic | 52217 | 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 | Candidicide | | An 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 | Name | 48318 | flavor | DUKE | Herbicide | 24527 | 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 | Insectifuge | 24852 | 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 | Irritant | | An 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 | Perfumery | 48318 | 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 | Pesticide | 25944 | 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 | Spasmogenic | | An 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 | Transdermal | | A 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 |
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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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