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Pyrrolidine
CAS: 123-75-1 | C4H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-75-1
Molecular Formula:
C4H9N
Molecular Mass:
71.12 g/mol
Names and Synonyms:
Pyrrolidine
Pyrrolidine
Azacyclopentane
Prolamine
Pyrrole, tetrahydro-
Tetrahydropyrrole
Tetramethylenimine
Pyrrolidine ring
Butylenimine
Azolidine
Perhydropyrrole
NSC 62781
9: PN: WO2017048620 SEQID: 14 claimed sequence
Identifiers:
SMILES:
C1CCNC1
InChI:
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
Key Properties
Boiling Point
86.71 °C
CAS Common Chemistry
Melting Point
57.69 °C
CAS Common Chemistry
Density
0.85 g/cm³
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 | 71.12 g/mol | CAS Common Chemistry |
| 71.123 g/mol | RDKit | |
| 71.073499288 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8520 g/cm3 @ Temp: 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 |
| Molar Refractivity | 22.103699999999996 | RDKit |
