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Molecule
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
Identifiers
CAS Registry Number
872-32-2
SMILES
CC1=NCCC1
InChI Key
CTSZPNIMMLSKDV-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3
Names and Synonyms
- 2-Methyl-1-Pyrroline Systematic Name
- 2H-Pyrrole, 3,4-dihydro-5-methyl- Synonym
- 1-Pyrroline, 2-methyl- Synonym
- 3,4-Dihydro-5-methyl-2H-pyrrole Synonym
- 2-Methyl-1-pyrroline Synonym
- 2-Methyl-Δ1-pyrroline Synonym
- 5-Methyl-3,4-dihydro-2H-pyrrole Synonym
- 4,5-Dihydro-2-methyl-3H-pyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.13 g/mol | CAS Common Chemistry |
| 83.134 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 |
| 1.29 | chempirical lib | |
| Molar Refractivity | 27.209999999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 83.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 83.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9N.
