5-Methyl-5-nitro-2-hexanone
Basic information
- CAS
4604-49-3- Standard SMILES
CC(=O)CCC(C)(C)[N+](=O)[O-]- InChIKey
QWHNMIXUSPUHGO-UHFFFAOYSA-N- Molecular formula
- C7H13NO3
- Average molar mass
- 159.18 g/mol
- Monoisotopic mass
- 159.08954328
Names & identifiers
- Preferred name
- 5-Methyl-5-nitro-2-hexanone
- IUPAC
- 5-methyl-5-nitrohexan-2-one
- English name
- 5-methyl-5-nitrohexan-2-one
- Molecular formula
- C7H13NO3
- Molecular weight
- 159.18
Names & synonyms
5-Methyl-5-nitrohexan-2-one4604-49-35-Methyl-5-nitro-2-hexanoneXJK9DW9TSCNSC-16186DTXSID40196698RefChem:1073128DTXCID80119189225-006-22-Hexanone, 5-methyl-5-nitro-NSC16186EINECS 225-006-2
Show more names
5-Nitro-5-methyl-2-hexanone
starbld0040257SCHEMBL93343755-Methyl-5-nitro-2-hexanone #NSC 16186AKOS006325036NS00031580
Database identifiers
- CAS
4604-49-3- PubChem CID
- 78349
- DTXSID
DTXSID40196698- UNII
- XJK9DW9TSC
- EC Number
- 225-006-2
- Nikkaji
- J297.844J
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Boiling point
- 119 °C · 119 °C(Press: 11 Torr)
- Density
- 1.05644 g/cm3 · 1.05644 g/cm3(Temp: 425 °C)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…