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N-Acetylpyrrolidine
CAS: 4030-18-6 | C6H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4030-18-6
Molecular Formula:
C6H11NO
Molecular Mass:
113.16 g/mol
Names and Synonyms:
N-Acetylpyrrolidine
Ethanone, 1-(1-pyrrolidinyl)-
Pyrrolidine, 1-acetyl-
1-(1-Pyrrolidinyl)ethanone
N-Acetylpyrrolidine
1-Acetylpyrrolidine
1-(Pyrrolidin-1-yl)ethan-1-one
Acetylpyrrolidine
Identifiers:
SMILES:
CC(=O)N1CCCC1
InChI:
InChI=1S/C6H11NO/c1-6(8)7-4-2-3-5-7/h2-5H2,1H3
Key Properties
Boiling Point
80 °C @ Press: 10 Torr
CAS Common Chemistry
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 | 113.16 g/mol | CAS Common Chemistry |
| 113.16000000000001 g/mol | RDKit | |
| 113.084063972 g/mol | RDKit | |
| Boiling Point | 80 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N1CCCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c1-6(8)7-4-2-3-5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNWWQYYLZVZXKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Acetylpyrrolidine | 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 | 20.310000000000002 Ų | RDKit |
| LogP | 0.6287 | RDKit |
| Molar Refractivity | 31.487999999999985 | RDKit |
