| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 05:07:53 UTC |
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| Update Date | 2016-11-09 01:21:10 UTC |
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| Accession Number | CHEM034689 |
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| Identification |
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| Common Name | (+)-beta-Fenchyl acetate |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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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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| (1R,2S,4S)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-yl acetic acid | Generator | | (+)-b-Fenchyl acetate | Generator | | (+)-b-Fenchyl acetic acid | Generator | | (+)-beta-Fenchyl acetic acid | Generator | | (+)-Β-fenchyl acetate | Generator | | (+)-Β-fenchyl acetic acid | Generator |
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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 | Not Available |
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| IUPAC Name | (1R,2S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate |
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| Traditional Name | (1R,2S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate |
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| SMILES | CC(=O)O[C@H]1[C@]2(C)CC[C@@H](C2)C1(C)C |
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| InChI Identifier | InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1 |
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| InChI Key | JUWUWIGZUVEFQB-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 | - Fenchane monoterpenoid
- Bicyclic 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-c77c6bc690bbb156743b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-5900000000-70eae9ccca5bb252d91d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a7i-9300000000-5fefe11da16ccfe182f9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6t-0900000000-851fadf15e411a74fab9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udj-2900000000-fe69537f22740a2ff1ea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fe3-3900000000-42cae221691198679cbc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-053b-4900000000-6f8844865a20d968be54 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ac1-9600000000-27b9c6ee8cbb0fb3ffd9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a7i-9600000000-da9bf946c5642147c5ac | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9300000000-26c5b8df2e85b570f3f1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-700fe81627f7318bc6ac | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9400000000-fa248fcb378703e64e0a | 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 | Not Available |
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| HMDB ID | HMDB0303781 |
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| FooDB ID | FDB021669 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | 5848866 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 7530874 |
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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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