≥90% 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 | CC(C)(C)C(=O)C(=CN(C)C)C#N |
|---|---|
| IUPAC Name | (2E)-2-(dimethylaminomethylidene)-4,4-dimethyl-3-oxopentanenitrile |
| InChIKey | DFODTFBGAPKOAQ-BQYQJAHWSA-N |
| INCHI | 1S/C10H16N2O/c1-10(2,3)9(13)8(6-11)7-12(4)5/h7H,1-5H3/b8-7+ |
| Isomeric SMILES | CC(C)(C)C(=O)/C(=C/N(C)C)/C#N |
| PubChem CID | 1482232 |
| Molecular Weight | 180.25 |
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 | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones |
| Direct Parent | Alpha-branched alpha,beta-unsaturated ketones |
| Alternative Parents | Vinylogous amides Enones Acryloyl compounds Trialkylamines Ketones Nitriles Enamines Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-branched alpha,beta-unsaturated-ketone - Acryloyl-group - Enone - Vinylogous amide - Ketone - Tertiary amine - Tertiary aliphatic amine - Nitrile - Carbonitrile - Enamine - Allylamine - Amine - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. |
| External Descriptors | Not available |
| Molecular Weight | 180.250 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 180.126 Da |
| Monoisotopic Mass | 180.126 Da |
| Topological Polar Surface Area | 44.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 273.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
