Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:36 UTC |
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Update date | 2020-09-17 15:35:01 UTC |
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Primary ID | FDB013230 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (+)-alpha-Carene |
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Description | (+)-alpha-Carene, also known as car-3-ene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (+)-alpha-carene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on (+)-alpha-Carene. |
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CAS Number | 498-15-7 |
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Structure | |
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Synonyms | Synonym | Source |
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(-)-alpha-Carene | ChEBI | (-)-Delta(3)-Carene | ChEBI | (-)-3-Carene | ChEBI | Car-3-ene | ChEBI | (-)-a-Carene | Generator | (-)-Α-carene | Generator | (-)-Δ(3)-carene | Generator | (+)-a-Carene | Generator | (+)-Α-carene | Generator | (+)-3-Carene | HMDB | (+)-Car-3-ene | HMDB | (+)-Carene | HMDB | (+)-delta(3)-Carene | HMDB | (+)-Delta3-Carene | HMDB | (1S)-(+)-3-Carene | HMDB | (1S)-3,7,7-trimethylbicyclo[4.1.0]Hept-3-ene | HMDB | (1S,6R)-(+)-3-Carene | HMDB | (1S,6R)-3,7,7-trimethylbicyclo[4.1.0]Hept-3-ene | HMDB | (S)-(+)-3-Carene | HMDB | Isodiprene | HMDB | 3-Carene | MeSH | 3-Carene, (S)-(cis)-isomer | MeSH | 3-Carene, (R)-isomer | MeSH | delta-3-Carene | MeSH | delta(3)-Carene | MeSH | delta3-Carene | MeSH | (+)-Delta(3)-Carene | biospider | (+)-α-carene | Generator | (+)-δ(3)-carene | Generator | (1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene | biospider | (1S)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene | biospider |
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Predicted Properties | |
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Chemical Formula | C10H16 |
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IUPAC name | (1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene |
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InChI Identifier | InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1 |
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InChI Key | BQOFWKZOCNGFEC-DTWKUNHWSA-N |
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Isomeric SMILES | CC1=CC[C@H]2[C@@H](C1)C2(C)C |
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Average Molecular Weight | 136.234 |
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Monoisotopic Molecular Weight | 136.125200512 |
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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 | - Carane 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: Biological location: Source: |
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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 | Not Available | |
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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 | Not Available | |
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Boiling Point | Bp7.5 168-169° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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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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Predicted GC-MS | (+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0007-9300000000-a505a9a11252962b37df | Spectrum | Predicted GC-MS | (+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (+)-alpha-Carene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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-1900000000-93884a7af1a76cc32a08 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-7900000000-793bb2d6aa3f8db90238 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxu-9000000000-45344477a214e42d9a5a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-8300012f152492652acb | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-0dd9abe352dcea413247 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-5900000000-9755ad0ed06110c05ee3 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-a013b4ae27f975ab5621 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-a013b4ae27f975ab5621 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001r-0900000000-fe6e7a79de7a2082a2e3 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001j-9100000000-5b935d0acf76a97f7647 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000y-9000000000-13543cbeb4a02cf4c7e6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f7c-9000000000-269ecd399ee71893e743 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 391428 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C11382 |
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Pubchem Compound ID | 443156 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 7 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB34697 |
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CRC / DFC (Dictionary of Food Compounds) ID | JPP07-X:HPX12-N |
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EAFUS ID | Not Available |
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Dr. Duke ID | (+)-CAR-3-ENE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00011044 |
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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 | Not Available |
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GoodScent ID | rw1382041 |
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SuperScent ID | 443156 |
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Wikipedia ID | Carene |
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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 | Not Available |
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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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lemon |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| sweet |
- 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).
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