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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 Weight:
83.134 g/mol
Names and Synonyms:
2-Methyl-1-Pyrroline
Common Name
4,5-Dihydro-2-methyl-3H-pyrrole
Synonym
5-Methyl-3,4-dihydro-2H-pyrrole
Synonym
2-Methyl-Δ1-pyrroline
Synonym
2-Methyl-1-pyrroline
Synonym
3,4-Dihydro-5-methyl-2H-pyrrole
Synonym
1-Pyrroline, 2-methyl-
Synonym
2H-Pyrrole, 3,4-dihydro-5-methyl-
Synonym
Identifiers:
SMILES:
CC1=NCCC1
InChI:
InChI=1S/C5H9N/c1-5-3-2-4-6-5/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 83.13 g/mol | Legacy Database |
| cas-boiling-point | 99-101 °C None | Legacy Database |
| cas-canonical-smile | N1=C(C)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CTSZPNIMMLSKDV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methyl-1-pyrroline None | Legacy Database |
| LogP | 1.2411 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.36 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.209999999999987 | RDKit |