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Molecule
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
Identifiers
CAS Registry Number
120-94-5
SMILES
CN1CCCC1
InChI Key
AVFZOVWCLRSYKC-UHFFFAOYSA-N
InChI
InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
Names and Synonyms
- 1-Methylpyrrolidine Systematic Name
- Pyrrolidine, 1-methyl- Synonym
- 1-Methylpyrrolidine Synonym
- N-Methylpyrrolidine Synonym
- N-Methyltetrahydropyrrole Synonym
- NSC 65579 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.15 g/mol | CAS Common Chemistry |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0450 g/cm3 @ 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 0.712 | RDKit |
| Molar Refractivity | 26.730999999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 85.08914935199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 85.15 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11N.
