4,4-Diacetylheptanedinitrile
Basic information
- CAS
5324-43-6- Standard SMILES
CC(=O)C(CCC#N)(CCC#N)C(C)=O- InChIKey
QDIYYSFUYAGTHN-UHFFFAOYSA-N- Molecular formula
- C11H14N2O2
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.10552769
Names & identifiers
- Preferred name
- 4,4-Diacetylheptanedinitrile
- IUPAC
- 4,4-diacetylheptanedinitrile
- English name
- 4,4-Diacetylheptanedinitrile
- Molecular formula
- C11H14N2O2
- Molecular weight
- 206.24
Names & synonyms
4,4-DiacetylheptanedinitrileHEPTANEDINITRILE, 4,4-DIACETYL-alpha,alpha-DiacetylpimelonitrileNSC 2690X1LM63FW5UBRN 1783941NSC-2690UNII-X1LM63FW5U3,3-Bis(2-cyanoethyl)-2,4-pentanedioneDTXSID602013344-03-00-01893 (Beilstein Handbook Reference)RefChem:96331
Show more names
DTXCID601238255324-43-64,4-diacetyl-heptanedinitrileNSC2690Heptanedinitrile,4-diacetyl-SCHEMBL1406315QDIYYSFUYAGTHN-UHFFFAOYSA-N3,3-Diacetyl-1,5-Dicyanopentane
Database identifiers
- CAS
5324-43-6- PubChem CID
- 21395
- DTXSID
DTXSID60201334- UNII
- X1LM63FW5U
- Nikkaji
- J49.277I
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 81.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Melting point
- 180 · 180-180.4 °C
- Boiling point
- 446.2 · 446.2±45.0 °C(Predicted)
- Density
- 1.078 · 1.078±0.06 g/cm3(Predicted)
- FDA UNII
- 1 LM63FW5U · X1LM63FW5U
Related reactions
1 records
Compound notes
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