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Acetaldehyde
CAS: 75-07-0 | C2H4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-07-0
Molecular Formula:
C2H4O
Molecular Weight:
44.053 g/mol
Names and Synonyms:
Acetaldehyde
Common Name
NSC 7594
Synonym
Ethyl aldehyde
Synonym
Ethanal
Synonym
Acetic aldehyde
Synonym
Acetaldehyde
Synonym
Identifiers:
SMILES:
CC=O
InChI:
InChI=1S/C2H4O/c1-2-3/h2H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 44.05 g/mol | Legacy Database |
| density | 0.79 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetaldehyde None | Legacy Database |
| cas-boiling-point | 21 °C None | Legacy Database |
| cas-canonical-smile | O=CC None | Legacy Database |
| cas-density | 0.788 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O/c1-2-3/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IKHGUXGNUITLKF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -123.5 °C None | Legacy Database |
| cas-name | Acetaldehyde None | Legacy Database |
| wikipedia-name | Acetaldehyde None | Legacy Database |
| LogP | 0.2052 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 44.053 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 44.026214748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 11.738000000000001 | RDKit |