Back to Search
2-Acetyl-1-Pyrroline
CAS: 85213-22-5 | C6H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85213-22-5
Molecular Formula:
C6H9NO
Molecular Mass:
111.14 g/mol
Names and Synonyms:
2-Acetyl-1-Pyrroline
Ethanone, 1-(3,4-dihydro-2H-pyrrol-5-yl)-
1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone
2-Acetyl-1-pyrroline
2-Acetyl-4,5-dihydro-3H-pyrrole
1-(4,5-Dihydro-3H-pyrrol-2-yl)ethanone
Identifiers:
SMILES:
CC(=O)C1=NCCC1
InChI:
InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 |
|---|
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 | 111.14 g/mol | CAS Common Chemistry |
| 111.144 g/mol | RDKit | |
| 111.068413908 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Acetyl-1-pyrroline | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=NCCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQBQWWSFRPLIAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Acetyl-1-pyrroline | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 0.8102 | RDKit |
| Molar Refractivity | 32.21699999999999 | RDKit |
