2-Methyl-1-nitrobutane
Basic information
- CAS
3457-57-6- Standard SMILES
CCC(C)C[N+](=O)[O-]- InChIKey
NAURQXSCQKYEIC-UHFFFAOYSA-N- Molecular formula
- C5H11NO2
- Average molar mass
- 117.15 g/mol
- Monoisotopic mass
- 117.07897859
Names & identifiers
- Preferred name
- 2-Methyl-1-nitrobutane
- IUPAC
- 2-methyl-1-nitrobutane
- English name
- 1-NITRO-2-METHYL-BUTANE
- Molecular formula
- C5H11NO2
- Molecular weight
- 117.15
Names & synonyms
2-methyl-1-nitrobutane3457-57-6DTXSID30510208RefChem:262975DTXCID404610151-nitro-2-methylbutane1-NITRO-2-METHYL-BUTANESCHEMBL264872SCHEMBL3834646SCHEMBL18284603MFCD11048406AKOS006281384
Show more names
Butane, 2-methyl-1-nitro-
DB-312261
Database identifiers
- CAS
3457-57-6- PubChem CID
- 12801409
- DTXSID
DTXSID30510208
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 77
Physicochemical properties
- Melting point
- 24.33 °C · 24.33°C (estimate)
- Boiling point
- 168.95 °C · 168.95°C (estimate)
- Density
- 0.9409 · 0.9409
- refractive index
- 1.4127 · 1.4127
- pka
- 8.8 · 8.80±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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