Basic information
- CAS
4567-18-4- Standard SMILES
CC1=[N+]([O-])C(C)(C)CC1- InChIKey
QGNOEKXMUHRRJA-UHFFFAOYSA-N- Molecular formula
- C7H13NO
- Average molar mass
- 127.18 g/mol
- Monoisotopic mass
- 127.09971404
Names & identifiers
- Preferred name
- 2,5,5-Trimethyl-1-pyrroline-N-oxide
- IUPAC
- 2,2,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium
- English name
- 3,4-dihydro-2,2,5-trimethyl-2H-pyrrole 1-oxide
- Molecular formula
- C7H13NO
- Molecular weight
- 127.18
Names & synonyms
4567-18-42,5,5-Trimethyl-1-pyrroline N-oxideM3PORefChem:908786DTXCID201725415DTXSID3012948792,5,5-trimethyl-1-pyrroline-N-oxide224-940-83,4-Dihydro-2,2,5-trimethyl-2H-pyrrole 1-oxide2,2,5-Trimethyl-3,4-dihydro-2H-pyrrole 1-oxideCHEMBL325242SCHEMBL2683042
Show more names
Einecs 224-940-82H-Pyrrole, 3,4-dihydro-2,2,5-trimethyl-, 1-oxide1-Oxylato-2,5,5-trimethyl-4,5-dihydro-3H-pyrrole-1-ium1-Oxylato-2,2,5-trimethyl-3,4-dihydro-2H-pyrrole-1-ium
2,5,5-trimethyl-1-pyrroline -N-oxideNS00048760
Database identifiers
- CAS
4567-18-4- PubChem CID
- 94293
- DTXSID
DTXSID301294879- ChEMBL
CHEMBL325242- EC Number
- 224-940-8
- Nikkaji
- J297.822I
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 28.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Boiling point
- 106 · 106-110 °C(Press: 0.5 Torr)
- Density
- 0.94 · 0.94±0.1 g/cm3(Predicted)
- pka
- 2.78 · 2.78±0.40(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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