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3-Pyrroline
CAS: 109-96-6 | C4H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-96-6
Molecular Formula:
C4H7N
Molecular Mass:
69.11 g/mol
Names and Synonyms:
3-Pyrroline
1H-Pyrrole, 2,5-dihydro-
3-Pyrroline
2,5-Dihydro-1H-pyrrole
2,5-Dihydropyrrole
Δ3-Pyrroline
3-Pyrolline
NSC 89295
Identifiers:
SMILES:
C1=CCNC1
InChI:
InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2
Key Properties
Boiling Point
90.5 °C
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 | 69.11 g/mol | CAS Common Chemistry |
| 69.107 g/mol | RDKit | |
| 69.057849224 g/mol | RDKit | |
| Boiling Point | 90.5 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CCNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JVQIKJMSUIMUDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Pyrroline | 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 | 0.14579999999999999 | RDKit |
| Molar Refractivity | 22.009699999999995 | RDKit |
