Record Information |
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Version | 1.0 |
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Creation date | 2020-04-21 17:22:46 UTC |
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Update date | 2020-09-17 15:41:33 UTC |
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Primary ID | FDB112410 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (-)-α-Pinene |
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Description | (-)-alpha-Pinene, also known as (1S,5S)-α-pinene or (±)-2-pinene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on (-)-alpha-Pinene. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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(1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene | ChEBI | (1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene | ChEBI | (1S,5S)-alpha-Pinene | ChEBI | (1S,5S)-a-Pinene | Generator | (1S,5S)-Α-pinene | Generator | (-)-a-Pinene | Generator | (-)-Α-pinene | Generator | (-)-(1S)-alpha-Pinene | HMDB | (-)-(1S)-Α-pinene | HMDB | (-)-2-Pinene | HMDB | (1S)-(-)-alpha-Pinene | HMDB | (1S)-(-)-Α-pinene | HMDB | (1S,5S)-(-)-alpha-Pinene | HMDB | (1S,5S)-(-)-Α-pinene | HMDB | (S)-(-)-Pinene | HMDB | (S)-(-)-alpha-Pinene | HMDB | (S)-(-)-Α-pinene | HMDB | (±)-2-pinene | HMDB | (±)-alpha-pinene | HMDB | (±)-α-pinene | HMDB | 1S-alpha-Pinene | HMDB | 1S-Α-pinene | HMDB | 2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene | HMDB | 2-Pinene | HMDB | alpha-Pinene | HMDB | Α-pinene | HMDB | (-)-alpha-Pinene | HMDB |
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Predicted Properties | |
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Chemical Formula | C10H16 |
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IUPAC name | (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene |
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InChI Identifier | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1 |
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InChI Key | GRWFGVWFFZKLTI-IUCAKERBSA-N |
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Isomeric SMILES | CC1=CC[C@H]2C[C@@H]1C2(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 | - 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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Ontology | No ontology term |
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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 | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0006-9100000000-329b1bf0a3a5098248cb | 2014-09-20 | View Spectrum | Predicted GC-MS | (-)-α-Pinene, 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-0900000000-89e84f859d8f1f97d5c2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-fb8d56b761aae12a505c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dr-0900000000-bfe7e4ba927cd83956b4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-5e150dd4370565464dad | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-5e150dd4370565464dad | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kr-0900000000-b5dcbaea24fd03f1cbf9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-32bfa268614bcd6c4f81 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-32bfa268614bcd6c4f81 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-0900000000-eb6403ceb156dbbc7ce8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-a013b4ae27f975ab5621 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-a013b4ae27f975ab5621 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0900000000-1a368fcdf84da3da6f72 | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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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 | Not Available |
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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 | |
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