≥99%(GC) 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.
| Pubchem Sid | 488186246 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488186246 |
| Canonical Smiles | CCCOC(=O)CC#N |
| IUPAC Name | propyl 2-cyanoacetate |
| InChIKey | NLFIMXLLXGTDME-UHFFFAOYSA-N |
| INCHI | 1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3 |
| Isomeric SMILES | CCCOC(=O)CC#N |
| PubChem CID | 84444 |
| Molecular Weight | 127.14 |
| Reaxy-Rn | 1759147 |
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 acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carboxylic acid esters |
| Alternative Parents | Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 D2325062 | Certificate of Analysis | Feb 04, 2026 | P160480 |
| D2325063 | Certificate of Analysis | Feb 04, 2026 | P160480 |
| J2412620 | Certificate of Analysis | Jun 13, 2024 | P160480 |
| J2412621 | Certificate of Analysis | Jun 13, 2024 | P160480 |
| D2109040 | Certificate of Analysis | Jan 08, 2024 | P160480 |
| D2109041 | Certificate of Analysis | Jan 08, 2024 | P160480 |
| D2109042 | Certificate of Analysis | Jan 08, 2024 | P160480 |
| Solubility | Insoluble in water; Miscible with Ether,Alcohol |
|---|---|
| Refractive Index | 1.42 |
| Flash Point(°F) | 108°C(lit.) |
| Flash Point(°C) | 108°C(lit.) |
| Boil Point(°C) | 216°C(lit.) |
| Molecular Weight | 127.140 g/mol |
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 127.063 Da |
| Monoisotopic Mass | 127.063 Da |
| Topological Polar Surface Area | 50.100 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 133.000 |
| 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 |
