Basic information
- Standard SMILES
CC(=O)C(CCC#N)(CCC#N)CCC#N- InChIKey
JEQZAEPYFGSAIF-UHFFFAOYSA-N- Molecular formula
- C12H15N3O
- Average molar mass
- 217.27 g/mol
- Monoisotopic mass
- 217.1215121
Names & identifiers
- Preferred name
- 4-Acetyl-4-(2-cyanoethyl)heptanedinitrile
- IUPAC
- 4-acetyl-4-(2-cyanoethyl)heptanedinitrile
- English name
- 4-acetyl-4-(2-cyanoethyl)heptanedinitrile
- Molecular formula
- C12H15N3O
- Molecular weight
- 217.27
Names & synonyms
4-Acetyl-4-(2-cyanoethyl)heptanedinitrile126-50-11,1,1-Tris(2-cyanoethyl)acetoneM2YBH5Y6K7NSC-147707NSC-680511RefChem:1070208204-787-3USAF B-122NSC 1477071,1,1-Tris(2-cyanoethyl)-2-propanone4-Acetyl-4-(2cyanoethylheptane)dinitrile
Show more names
3,3',3''-(2-Oxopropylidyne)trispropanenitrile
Heptanedinitrile, 4-acetyl-4-(2-cyanoethyl)-NSC6805111,7-HEPTANEDINITRILE, 4-ACETYL-4-(2-CYANOETHYL)-EINECS 204-787-31,1,1-Tris(beta-cyanoethyl)acetoneBRN 1782506Heptane, 4-acetyl-4-(2-cyanoethyl)-1,7-dinitrilo-MFCD01723843
Database identifiers
- CAS
126-50-1- PubChem CID
- 31349
- DTXSID
DTXSID90155038- UNII
- M2YBH5Y6K7
- EC Number
- 204-787-3
- Nikkaji
- J49.278G
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Melting point
- 154 °C · 154 °C
- Boiling point
- 500.7 · 500.7±50.0 °C(Predicted)
- Density
- 1.065 · 1.065±0.06 g/cm3(Predicted)
- FDA UNII
- 2 YBH5Y6K7 · M2YBH5Y6K7
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers3 total
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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