Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 04:35:23 UTC |
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Update Date | 2016-11-09 01:15:39 UTC |
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Accession Number | CHEM017734 |
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Identification |
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Common Name | Bornyl acetate |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - FooDB Chemicals
- ToxCast & Tox21 Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(-)-Bornyl acetic acid | Generator | Bornyl acetate | MeSH | Bornyl acetic acid | Generator | (-)-Borneol acetate | PhytoBank | (-)-Bornyl acetate | PhytoBank | (1S)-1,7,7-Trimethylbicyclo[2.2.1]-2-heptanol acetate | PhytoBank | (1S-endo)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl acetate | PhytoBank | 1S-endo-Bornyl acetate | PhytoBank | l-Bornyl acetate | PhytoBank | levo-Bornyl acetate | PhytoBank | (±)-Bornyl acetate | PhytoBank | Borneyl acetate | PhytoBank | Bornyl acetic ester | PhytoBank | Bornyl ethanoate | PhytoBank | dl-Bornyl acetate | PhytoBank | endo-Bornyl acetate | PhytoBank |
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Chemical Formula | C12H20O2 |
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Average Molecular Mass | 196.286 g/mol |
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Monoisotopic Mass | 196.146 g/mol |
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CAS Registry Number | 76-49-3 |
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IUPAC Name | (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate |
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Traditional Name | (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate |
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SMILES | CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C |
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InChI Identifier | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1 |
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InChI Key | KGEKLUUHTZCSIP-HOSYDEDBSA-N |
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Chemical Taxonomy |
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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 | - Bicyclic monoterpenoid
- Bornane monoterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-6dc74fd91a8e34db7f66 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-0900000000-d4d6c0813a5442a8e684 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0079-5900000000-9e65abc757b4af1cec14 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6t-0900000000-ab03ff73b57a294a2477 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udj-2900000000-f31d3c48da45d615cb70 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fe3-3900000000-ed9bf6bb85c9f2090b36 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052b-0900000000-73e2701708e78c334521 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9500000000-78318871a02428b4ab6a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9300000000-3211d127891893f8556c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9100000000-5211481d03d8b7400840 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-588ee6697087d4260422 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | DBSALT002203 |
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HMDB ID | HMDB0303194 |
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FooDB ID | FDB009029 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00052447 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 83962 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 93009 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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