Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 22:45:05 UTC |
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Update Date | 2016-11-09 01:18:12 UTC |
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Accession Number | CHEM026035 |
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Identification |
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Common Name | (+)-1,2-Epoxyneomenthyl 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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(2R,3S,6S)-6-Methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl acetic acid | Generator | (+)-1,2-Epoxyneomenthyl acetic acid | Generator |
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Chemical Formula | C12H20O3 |
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Average Molecular Mass | 212.285 g/mol |
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Monoisotopic Mass | 212.141 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2R,3S,6S)-6-methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl acetate |
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Traditional Name | (2R,3S,6S)-3-isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl acetate |
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SMILES | CC(C)[C@@H]1CC[C@]2(C)OC2[C@@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1 |
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InChI Key | SSOQZEPUQWJEIF-MBYGNEARSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxepanes |
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Sub Class | Not Available |
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Direct Parent | Oxepanes |
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Alternative Parents | |
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Substituents | - Oxepane
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | splash10-03di-1970000000-e6f30fb3635a55784461 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-5910000000-74a7e3c014c50041c6cf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9100000000-b151d1814cd7797c5a9d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-3690000000-a30945d7133cf95e32c5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-07vi-3920000000-f16acc0c40917cb2a7b1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9500000000-51bbee886b8a5268ba93 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ik9-2940000000-4a3e0f2d6bc80197750a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-9200000000-363f15d895dc88692473 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0cdl-9500000000-df7cc7ea4bbe478ffeb5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dj-2980000000-e127a03804e0bb9a43ec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fr-4590000000-5b9bdef4a9aa48294e40 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9110000000-759971c6f687074da8e4 | 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 | HMDB0302747 |
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FooDB ID | FDB006039 |
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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 | 59696384 |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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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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