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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
Names and Synonyms:
Propionaldehyde
Propanal
Propionaldehyde
Methylacetaldehyde
Propaldehyde
Propionic aldehyde
Propylic aldehyde
Propional
Propylaldehyde
Propanaldehyde
n-Propanal
1-Propanal
n-Propionaldehyde
Ethylcarboxaldehyde
NSC 6493
Identifiers:
SMILES:
CCC=O
InChI:
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
Key Properties
Boiling Point
49 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-81 °C
CAS Common Chemistry
Density
0.87 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 | 58.08 g/mol | CAS Common Chemistry |
| 58.041864812 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8657 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propionaldehyde | CAS Common Chemistry |
| Boiling Point | 49 °C @ Press: 760 Torr | 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 | |
| 0.83 | chempirical lib | |
| Molar Refractivity | 16.355 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib |
Related Molecules
Other compounds with formula C3H6O
