5,5-Dimethyl-1-pyrroline N-oxide
Properties
- Molecular formula
- C6H11NO
- Molar mass
- 113.16 g/mol
- Exact mass
- 113.0841 Da
- Boiling point
- 66–67 °C (at 0.6 Torr)
- logP
- 1.14Crippen estimate
- Polar surface area
- 26.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
3317-61-1SMILES
CC1(C)CCC=[N+]1[O-]InChIKey
VCUVETGKTILCLC-UHFFFAOYSA-NInChI
InChI=1S/C6H11NO/c1-6(2)4-3-5-7(6)8/h5H,3-4H2,1-2H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.45 (t, J = 5.0 Hz, 1H), 2.47 (td, J = 7.0, 5.0 Hz, 2H), 1.99 (t, J = 7.0 Hz, 2H), 1.03 (s, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 148.5, 64.2, 36.4, 31.4, 27.8.[M + H]+
[M + H]+ Calcd for C6H12NO 114.0913[M + Na]+
[M + Na]+ Calcd for C6H11NNaO 136.0733[M − H]−
[M − H]− Calcd for C6H10NO 112.0768Elemental analysis
Anal. Calcd for C6H11NO: C, 63.69; H, 9.80; N, 12.38.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
12 names
- 2H-Pyrrole, 3,4-dihydro-2,2-dimethyl-, 1-oxide
- 1-Pyrroline, 5,5-dimethyl-, 1-oxide
- 5,5-Dimethyl-1-pyrroline 1-oxide
- 5,5-Dimethyl-δ1-pyrroline N-oxide
- 5,5-Dimethyl-δ1-pyrroline 1-oxide
- DMPO
- 2,2-Dimethyl-3,4-dihydro-2H-pyrrole N-oxide
- 5,5-Dimethyl-4,5-dihydro-3H-pyrrole N-oxide
- A 2008L
- 2,2-Dimethyl-1-oxido-3,4-dihydropyrrol-1-ium
- 2,2-Dimethyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate
- 5,5-Dimethylpyrroline-N-oxide