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1-Pyrrolidinecarboxaldehyde
CAS: 3760-54-1 | C5H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3760-54-1
Molecular Formula:
C5H9NO
Molecular Mass:
99.13 g/mol
Names and Synonyms:
1-Pyrrolidinecarboxaldehyde
1-Pyrrolidinecarboxaldehyde
N-Formylpyrrolidine
1-Formylpyrrolidine
NSC 42516
Identifiers:
SMILES:
O=CN1CCCC1
InChI:
InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
Key Properties
Boiling Point
92-94 °C
CAS Common Chemistry
Density
1.04 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 | 99.13 g/mol | CAS Common Chemistry |
| 99.13300000000001 g/mol | RDKit | |
| 99.068413908 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0409 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 92-94 °C | CAS Common Chemistry |
| Canonical SMILES | O=CN1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AGRIQBHIKABLPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pyrrolidinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 0.23859999999999992 | RDKit |
| Molar Refractivity | 26.870999999999988 | RDKit |
