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Molecule
Pyrrolidine
CAS: 123-75-1 · C4H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-75-1
- Molecular Formula
- C4H9N
- Molecular Mass
- 71.12 g/mol
Identifiers
CAS Registry Number
123-75-1
SMILES
C1CCNC1
InChI Key
RWRDLPDLKQPQOW-UHFFFAOYSA-N
InChI
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
Names and Synonyms
- Pyrrolidine Common Name
- Pyrrolidine Synonym
- Azacyclopentane Synonym
- Prolamine Synonym
- Pyrrole, tetrahydro- Synonym
- Tetrahydropyrrole Synonym
- Tetramethylenimine Synonym
- Pyrrolidine ring Synonym
- Butylenimine Synonym
- Azolidine Synonym
- Perhydropyrrole Synonym
- NSC 62781 Synonym
- 9: PN: WO2017048620 SEQID: 14 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 71.12 g/mol | CAS Common Chemistry |
| 71.123 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8520 g/cm3 @ 22.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrrolidine | CAS Common Chemistry |
| Boiling Point | 86.71 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57.69 °C | CAS Common Chemistry |
| Name | Pyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 0.36979999999999996 | RDKit |
| 0.3698 | RDKit | |
| Molar Refractivity | 22.103699999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 71.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 71.12 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9N.
