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Molecule
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
Identifiers
CAS Registry Number
3760-54-1
SMILES
O=CN1CCCC1
InChI Key
AGRIQBHIKABLPJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
Names and Synonyms
- 1-Pyrrolidinecarboxaldehyde Systematic Name
- 1-Pyrrolidinecarboxaldehyde Synonym
- N-Formylpyrrolidine Synonym
- 1-Formylpyrrolidine Synonym
- NSC 42516 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.13 g/mol | CAS Common Chemistry |
| 99.13300000000001 g/mol | RDKit | |
| 99.133 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0409 g/cm3 @ 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 0.23859999999999992 | RDKit |
| 0.2386 | RDKit | |
| Molar Refractivity | 26.870999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 99.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 99.13 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO.
