Back to Search
1-Methylpyrrolidine
CAS: 120-94-5 | C5H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-94-5
Molecular Formula:
C5H11N
Molecular Mass:
85.15 g/mol
Names and Synonyms:
1-Methylpyrrolidine
Pyrrolidine, 1-methyl-
1-Methylpyrrolidine
N-Methylpyrrolidine
N-Methyltetrahydropyrrole
NSC 65579
Identifiers:
SMILES:
CN1CCCC1
InChI:
InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
Key Properties
Boiling Point
81 °C
CAS Common Chemistry
Melting Point
79 °C @ Solvent: Diethyl ether
CAS Common Chemistry
Density
1.05 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 | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0450 g/cm3 @ Temp: 9.8 °C | CAS Common Chemistry | |
| Boiling Point | 81 °C | CAS Common Chemistry |
| Canonical SMILES | N1(C)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AVFZOVWCLRSYKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 1-Methylpyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 0.712 | RDKit |
| Molar Refractivity | 26.730999999999987 | RDKit |
