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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 31349Generated: October 26, 2026

4-Acetyl-4-(2-cyanoethyl)heptanedinitrile

4-acetyl-4-(2-cyanoethyl)heptanedinitrile · Heptanedinitrile, 4-acetyl-4-(2-cyanoethyl)- · 3,3',3''-(2-Oxopropylidyne)trispropanenitrile

https://huagongshe.com/en/chemical/31349

4-Acetyl-4-(2-cyanoethyl)heptanedinitrile molecular structure

Identifiers & Physical Properties

CAS No.126-50-1
Molecular formulaC12H15N3O
Average molar mass217.27 g/mol
Monoisotopic mass217.1215121 g/mol
SMILESCC(=O)C(CCC#N)(CCC#N)CCC#N
InChIKeyJEQZAEPYFGSAIF-UHFFFAOYSA-N
PubChem CID31349
EC No.204-787-3
DTXSIDDTXSID90155038

Chemical & Physical Properties

XLogP-0.1
Topological polar surface area88.4
Hydrogen bond donors0
Hydrogen bond acceptors4
Rotatable bonds7
Heavy atoms16
Formal charge0
Complexity334
Melting point154 °C
Boiling point500.7±50.0 °C(Predicted)
Density1.065±0.06 g/cm3(Predicted)
FDA UNIIM2YBH5Y6K7