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2-Methyl-1-Pyrroline
CAS: 872-32-2 | C5H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
872-32-2
Molecular Formula:
C5H9N
Molecular Mass:
83.13 g/mol
Names and Synonyms:
2-Methyl-1-Pyrroline
2H-Pyrrole, 3,4-dihydro-5-methyl-
1-Pyrroline, 2-methyl-
3,4-Dihydro-5-methyl-2H-pyrrole
2-Methyl-1-pyrroline
2-Methyl-Δ1-pyrroline
5-Methyl-3,4-dihydro-2H-pyrrole
4,5-Dihydro-2-methyl-3H-pyrrole
Identifiers:
SMILES:
CC1=NCCC1
InChI:
InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3
Key Properties
Boiling Point
99-101 °C
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 | 83.13 g/mol | CAS Common Chemistry |
| 83.134 g/mol | RDKit | |
| 83.073499288 g/mol | RDKit | |
| Boiling Point | 99-101 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTSZPNIMMLSKDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-1-pyrroline | 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 | 12.36 Ų | RDKit |
| LogP | 1.2411 | RDKit |
| Molar Refractivity | 27.209999999999987 | RDKit |
