≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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(COC(OC1)CCCC(=O)C2=CC=CC(=C2)C#N)C |
|---|---|
| IUPAC Name | 3-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoyl]benzonitrile |
| InChIKey | IFRCKMYZYRAAQC-UHFFFAOYSA-N |
| INCHI | 1S/C17H21NO3/c1-17(2)11-20-16(21-12-17)8-4-7-15(19)14-6-3-5-13(9-14)10-18/h3,5-6,9,16H,4,7-8,11-12H2,1-2H3 |
| Isomeric SMILES | CC1(COC(OC1)CCCC(=O)C2=CC=CC(=C2)C#N)C |
| PubChem CID | 24727948 |
| Molecular Weight | 287.359 |
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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Butyrophenones Benzoyl derivatives Benzonitriles Aryl alkyl ketones 1,3-dioxanes Oxacyclic compounds Nitriles Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Benzonitrile - Benzoyl - Aryl alkyl ketone - Meta-dioxane - Monocyclic benzene moiety - Benzenoid - Acetal - Oxacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Aldehyde - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 287.350 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 287.152 Da |
| Monoisotopic Mass | 287.152 Da |
| Topological Polar Surface Area | 59.300 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 400.000 |
| 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 |
