2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)- (CHEM062818)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-04-03 07:43:27 UTC | ||||||||
| Update Date | 2026-08-19 00:42:28 UTC | ||||||||
| Accession Number | CHEM062818 | ||||||||
| Identification | |||||||||
| Common Name | 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)- | ||||||||
| Class | Small Molecule | ||||||||
| Description | 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)- is an organic compound with the formula C13H16O3 and an average molecular weight of 220.27 g/mol. 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)- belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. In industrial applications, this compound is used as a fragrance. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C13H16O3 | ||||||||
| Average Molecular Mass | 220.268 g/mol | ||||||||
| Monoisotopic Mass | 220.110 g/mol | ||||||||
| CAS Registry Number | 195251-91-3 | ||||||||
| IUPAC Name | 7-tert-butyl-1,5-benzodioxepin-3-one | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CC(C)(C)C1=CC2=C(OCC(=O)CO2)C=C1 | ||||||||
| InChI Identifier | InChI=1S/C13H16O3/c1-13(2,3)9-4-5-11-12(6-9)16-8-10(14)7-15-11/h4-6H,7-8H2,1-3H3 | ||||||||
| InChI Key | VFQHMVHBTUURKJ-UHFFFAOYSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
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| Predicted Properties | Not Available | ||||||||
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| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
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| Identifiers | Not Available | ||||||||
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| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
