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2-Methylpyrrolidine
CAS: 765-38-8 | C5H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
765-38-8
Molecular Formula:
C5H11N
Molecular Mass:
85.15 g/mol
Names and Synonyms:
2-Methylpyrrolidine
Pyrrolidine, 2-methyl-
Pyrrolidine, 2-methyl-, (±)-
2-Methylpyrrolidine
α-Methylpyrrolidine
(±)-2-Methylpyrrolidine
Identifiers:
SMILES:
CC1CCCN1
InChI:
InChI=1S/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3
Key Properties
Boiling Point
100 °C @ Press: 768 Torr
CAS Common Chemistry
Density
0.83 g/cm³
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 | 85.15 g/mol | CAS Common Chemistry |
| 85.08914935199999 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8307 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N1CCCC1C | CAS Common Chemistry |
| Boiling Point | 100 °C @ Press: 768 Torr | CAS Common Chemistry |
| InChI | InChI=1S/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGHPCLZJAFCTIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylpyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 0.7583 | RDKit |
| Molar Refractivity | 26.698699999999988 | RDKit |
