Back to Search
Molecule
Propionaldehyde
CAS: 123-38-6 · C3H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-38-6
- Molecular Formula
- C3H6O
- Molecular Mass
- 58.08 g/mol
Identifiers
CAS Registry Number
123-38-6
SMILES
CCC=O
InChI Key
NBBJYMSMWIIQGU-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
Names and Synonyms
- Propionaldehyde Synonym
- Propanal Synonym
- Propionaldehyde Synonym
- Methylacetaldehyde Synonym
- Propaldehyde Synonym
- Propionic aldehyde Synonym
- Propylic aldehyde Synonym
- Propional Synonym
- Propylaldehyde Synonym
- Propanaldehyde Synonym
- n-Propanal Synonym
- 1-Propanal Synonym
- n-Propionaldehyde Synonym
- Ethylcarboxaldehyde Synonym
- NSC 6493 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 58.08 g/mol | CAS Common Chemistry |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8657 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propionaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -81 °C | CAS Common Chemistry |
| Name | Propanal | CAS Common Chemistry |
| Propionaldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.5952999999999999 | RDKit |
| 0.5953 | RDKit | |
| Molar Refractivity | 16.355 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 58.041864812 g/mol | RDKit |
| Boiling Point | 49 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 58.08 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O.
