Basic information
- CAS
21981-48-6- Standard SMILES
CCCC(C)O[N+](=O)[O-]- InChIKey
RWRBSYOTDDOXKC-UHFFFAOYSA-N- Molecular formula
- C5H11NO3
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.07389321
Names & identifiers
- Preferred name
- Pentan-2-yl nitrate
- IUPAC
- pentan-2-yl nitrate
- English name
- 1-Methylbutyl nitrate
- Molecular formula
- C5H11NO3
- Molecular weight
- 133.15
Names & synonyms
Pentan-2-yl nitrate1-Methylbutyl nitrate21981-48-62-pentyl nitrate2-Pentanol, nitrate1-Methylbutyl nitrate #n-C3H7CH(CH3)NO3SCHEMBL3286639DTXSID50873564RWRBSYOTDDOXKC-UHFFFAOYSA-NAKOS0407682702-Nitrooxypentane
Show more names
2-Pentanol, 2-nitrateNitric acid pentan-2-yl ester
Database identifiers
- CAS
21981-48-6- PubChem CID
- 89563
- DTXSID
DTXSID50873564- Nikkaji
- J100.502B
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 88.7
Physicochemical properties
- Melting point
- 0 °C · 0°C
- Boiling point
- 155.66 °C · 155.66°C (estimate)
- Density
- 1.0493 · 1.0493 (estimate)
- refractive index
- 1.4073 · 1.4073 (estimate)
- Henry's Law Constant
- 3.7 · 3.7×10-3 mol/(m3Pa) at 25℃, Staudinger and Roberts (2001)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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