Basic information
- CAS
926-05-6- Standard SMILES
CC(C)(C)O[N+](=O)[O-]- InChIKey
AZAKMLHUDVIDFN-UHFFFAOYSA-N- Molecular formula
- C4H9NO3
- Average molar mass
- 119.12 g/mol
- Monoisotopic mass
- 119.05824315
Names & identifiers
- Preferred name
- Nitric acid, 1,1-dimethylethyl ester
- IUPAC
- tert-butyl nitrate
- English name
- tert-Butyl nitrate
- Molecular weight
- 0
Names & synonyms
tert-butyl nitrateNitric acid, 1,1-dimethylethyl ester926-05-6tert-butylnitratenitric acid tert-butyl estert-butyl nitrateSCHEMBL324328DTXSID20239057AZAKMLHUDVIDFN-UHFFFAOYSA-N
Database identifiers
- CAS
926-05-6- PubChem CID
- 164756
- DTXSID
DTXSID20239057- Nikkaji
- J976.166G
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 88.4
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Henry's Law Constant
- 6.2 · 6.2×10-3 mol/(m3Pa) at 25℃, Wang et al. (2017)
Related reactions
16 records
Compound notes
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