≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Argon charged Ships Wet ice 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 | CC1(CC(=CC(=O)C1)Cl)C |
|---|---|
| IUPAC Name | 3-chloro-5,5-dimethylcyclohex-2-en-1-one |
| InChIKey | PJYTYJGMJDIKEJ-UHFFFAOYSA-N |
| INCHI | 1S/C8H11ClO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3 |
| Isomeric SMILES | CC1(CC(=CC(=O)C1)Cl)C |
| PubChem CID | 140243 |
| Molecular Weight | 158.62 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Cyclic ketones |
| Direct Parent | Cyclohexenones |
| Alternative Parents | Vinylogous halides Vinyl chlorides Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclohexenone - Vinylogous halide - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
| External Descriptors | Not available |
| Molecular Weight | 158.620 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Exact Mass | 158.05 Da |
| Monoisotopic Mass | 158.05 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 191.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
K2525696