1-Acetyl-2,2,5,5-tetramethyl-3-pyrroline-3-methanol
Basic information
- CAS
244641-21-2- Standard SMILES
CC(=O)N1C(C)(C)C=C(CO)C1(C)C- InChIKey
UYLNEXRLQPVSOZ-UHFFFAOYSA-N- Molecular formula
- C11H19NO2
- Average molar mass
- 197.27 g/mol
- Monoisotopic mass
- 197.14157885
Names & identifiers
- Preferred name
- 1-Acetyl-2,2,5,5-tetramethyl-3-pyrroline-3-methanol
- IUPAC
- 1-[3-(hydroxymethyl)-2,2,5,5-tetramethylpyrrol-1-yl]ethanone
- English name
- 1-Acetyl-2,2,5,5-tetramethyl-3-pyrroline-3-methanol
- Molecular formula
- C11H19NO2
- Molecular weight
- 197.27
Names & synonyms
244641-21-21-Acetyl-2,2,5,5-tetramethyl-3-pyrroline-3-methanol1-[3-(hydroxymethyl)-2,2,5,5-tetramethylpyrrol-1-yl]ethanoneDTXSID20398911AKOS0062931891-[3-(hydroxymethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-oneEthanone, 1-[2,5-dihydro-3-(hydroxymethyl)-2,2,5,5-tetramethyl-1H-pyrrol-1-yl]-N-(2-furylmethyl)-3-isopropoxypropan-1-amine1-Acetyl-2,5-dihydro-2,2,5,5-tetraMethyl-1H-pyrrole-3-Methanol1-[2,5-Dihydro-3-(hydroxyMethyl)-2,2,5,5-tetraMethyl-1H-pyrrol-1-yl]ethanone
Database identifiers
- CAS
244641-21-2- PubChem CID
- 4063012
- DTXSID
DTXSID20398911
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Melting point
- 110 · 110-112°C
- Boiling point
- 313.9 · 313.9±35.0 °C(Predicted)
- Density
- 0.997 · 0.997±0.06 g/cm3(Predicted)
- solubility
- Acetone, Dichloromethane, Ethanol, Methanol
- form
- Solid
- pka
- 14.65 · 14.65±0.10(Predicted)
- color
- White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesA spin-label analogue.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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