2-methylbutyl Nitrate
Basic information
- CAS
127191-96-2- Standard SMILES
CCC(C)CO[N+](=O)[O-]- InChIKey
QSSWLPYLLKHHLB-UHFFFAOYSA-N- Molecular formula
- C5H11NO3
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.07389321
Names & identifiers
- Preferred name
- 2-methylbutyl Nitrate
- IUPAC
- 2-methylbutyl nitrate
Names & synonyms
2-methylbutyl Nitrate127191-96-21-Butanol, 2-methyl-, 1-nitrate2-methyl-1-butyl nitrateSCHEMBL11062410DTXSID10925811
Database identifiers
- CAS
127191-96-2- PubChem CID
- 86219
- DTXSID
DTXSID10925811- Nikkaji
- J1.596.740D
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
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Compound notes
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