1-Nitro-2-octanone
Basic information
- CAS
16067-01-9- Standard SMILES
CCCCCCC(=O)C[N+](=O)[O-]- InChIKey
CRGCBMPLEALRLX-UHFFFAOYSA-N- Molecular formula
- C8H15NO3
- Average molar mass
- 173.21 g/mol
- Monoisotopic mass
- 173.10519334
Names & identifiers
- Preferred name
- 1-Nitro-2-octanone
- IUPAC
- 1-nitrooctan-2-one
- English name
- 1-Nitro-2-octanone
- Molecular formula
- C8H15NO3
- Molecular weight
- 173.21
Names & synonyms
1-NITRO-2-OCTANONE2-Octanone, 1-nitro-16067-01-9DTXSID90166967RefChem:76558DTXCID8089458CRGCBMPLEALRLX-UHFFFAOYSA-N1-nitrooctan-2-oneSCHEMBL11367927
Database identifiers
- CAS
16067-01-9- PubChem CID
- 27670
- DTXSID
DTXSID90166967- Nikkaji
- J102.447G
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Boiling point
- 251.3 · 251.3±23.0 °C(Predicted)
- Density
- 1.015 · 1.015±0.06 g/cm3(Predicted)
- pka
- 5.58 · 5.58±0.29(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Compound notes
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