Basic information
- CAS
1039336-85-0- Standard SMILES
CCCCCC(=O)N1CCCNCC1- InChIKey
DJRVFOYENLKWGB-UHFFFAOYSA-N- Molecular formula
- C11H22N2O
- Average molar mass
- 198.31 g/mol
- Monoisotopic mass
- 198.17321333
Names & identifiers
- Preferred name
- 1-(1,4-Diazepan-1-yl)hexan-1-one
- IUPAC
- 1-(1,4-diazepan-1-yl)hexan-1-one
- English name
- 1-(1,4-diazepan-1-yl)hexan-1-one
- Molecular formula
- C11H22N2O
- Molecular weight
- 198.31
Names & synonyms
1-(1,4-diazepan-1-yl)hexan-1-oneMFCD111947471039336-85-0SCHEMBL8552859AKOS0092542421-Hexanone, 1-(hexahydro-1H-1,4-diazepin-1-yl)-
Database identifiers
- CAS
1039336-85-0- PubChem CID
- 18974492
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Boiling point
- 333.3 · 333.3±35.0 °C(Predicted)
- Density
- 0.95 · 0.950±0.06 g/cm3(Predicted)
- pka
- 10.17 · 10.17±0.20(Predicted)
Chemistry & industry
Suppliers2 total
EvoBlocks, Ltd.[email protected]
UKRORGSYN-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…