≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)(C)OC(=O)N1C2C3CC(C2C1=O)C=C3 |
|---|---|
| IUPAC Name | tert-butyl 4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate |
| InChIKey | IJYPOTKUAMDQOP-UHFFFAOYSA-N |
| INCHI | 1S/C13H17NO3/c1-13(2,3)17-12(16)14-10-8-5-4-7(6-8)9(10)11(14)15/h4-5,7-10H,6H2,1-3H3 |
| Molecular Weight | 235.28 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactams |
| Subclass | Caprolactams |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Caprolactams |
| Alternative Parents | Azetidinecarboxylic acids Azepanes Dicarboximides Carbamate esters Beta lactams Tertiary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Caprolactam - Azepane - Azetidinecarboxylic acid - Beta-lactam - Dicarboximide - Carbamic acid ester - Amino acid or derivatives - Azetidine - Tertiary amine - Azacycle - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH. |
| External Descriptors | Not available |
| Molecular Weight | 235.280 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 235.121 Da |
| Monoisotopic Mass | 235.121 Da |
| Topological Polar Surface Area | 46.600 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 421.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![(Rac)-tert-butyl 4-oxo-3-azatricyclo[4.2.1.0(2,5)]non-7-ene-3-carboxylate - ≥95% , CAS No.1022961-45-0](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)