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5,5-Dimethyl-1-Pyrroline N-Oxide
CAS: 3317-61-1 | C6H11NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3317-61-1
Molecular Formula:
C6H11NO
Molecular Mass:
113.16 g/mol
Names and Synonyms:
5,5-Dimethyl-1-Pyrroline N-Oxide
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
5,5-Dimethyl-1-pyrroline N-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
Identifiers:
SMILES:
CC1(C)CCC=[N+]1[O-]
InChI:
InChI=1S/C6H11NO/c1-6(2)4-3-5-7(6)8/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
66-67 °C @ Press: 0.6 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.16 g/mol | CAS Common Chemistry |
| 113.084063972 g/mol | RDKit | |
| Boiling Point | 66-67 °C @ Press: 0.6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N1=CCCC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c1-6(2)4-3-5-7(6)8/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCUVETGKTILCLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,5-Dimethyl-1-pyrroline N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.07 Ų | RDKit |
| LogP | 1.1399000000000001 | RDKit |
| Molar Refractivity | 33.00439999999999 | RDKit |
