1,6-Hexanedione, 1,6-bis(hexahydro-2-oxo-1H-azepin-1-yl)-
Basic information
- CAS
3217-52-5- Standard SMILES
O=C1CCCCCN1C(=O)CCCCC(=O)N1CCCCCC1=O- InChIKey
PMKTZZPISUBWEM-UHFFFAOYSA-N- Molecular formula
- C18H28N2O4
- Average molar mass
- 336.4 g/mol
- Monoisotopic mass
- 336.20490738
Names & identifiers
- Preferred name
- 1,6-Hexanedione, 1,6-bis(hexahydro-2-oxo-1H-azepin-1-yl)-
- IUPAC
- 1,6-bis(2-oxoazepan-1-yl)hexane-1,6-dione
- English name
- 1,1'-(1,6-Dioxo-1,6-hexanediyl)bis[hexahydro-2H-azepin-2-one]
- Molecular formula
- C18H28N2O4
- Molecular weight
- 336.43
Names & synonyms
1,6-Hexanedione, 1,6-bis(hexahydro-2-oxo-1H-azepin-1-yl)-2H-Azepin-2-one, 1,1'-(1,6-dioxo-1,6-hexanediyl)bis(hexahydro-2H-Azepin-2-one, 1,1'-(1,6-dioxo-1,6-hexanediyl)bis[hexahydro-RefChem:4176961,6-bis(2-oxoazepan-1-yl)hexane-1,6-dione3217-52-5SCHEMBL1822627DTXSID6062911PMKTZZPISUBWEM-UHFFFAOYSA-N1,1'-(1,6-Dioxo-1,6-hexanediyl)bis[hexahydro-2H-azepin-2-one]
Database identifiers
- CAS
3217-52-5- PubChem CID
- 76687
- DTXSID
DTXSID6062911- Nikkaji
- J421.661J
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 445
Physicochemical properties
- Boiling point
- 545.3 · 545.3±33.0 °C(Predicted)
- Density
- 1.158 · 1.158±0.06 g/cm3(Predicted)
- pka
- -1.09 · -1.09±0.20(Predicted)
- EPA Substance Registry System
- 2 H-Azepin-2-one, · 2H-Azepin-2-one, 1,1'-(1,6-dioxo-1,6-hexanediyl)bis[hexahydro- (3217-52-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,6-Hexanedione, 1,6-bis(hexahydro-2-oxo-1H-azepin-1-yl)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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