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Crotonaldehyde
CAS: 4170-30-3 | C4H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4170-30-3
Molecular Formula:
C4H6O
Molecular Weight:
70.09100000000001 g/mol
Names and Synonyms:
Crotonaldehyde
Common Name
But-2-en-1-al
Synonym
NSC 56354
Synonym
2-Butenaldehyde
Synonym
1-Formylpropene
Synonym
Crotonic aldehyde
Synonym
Crotonal
Synonym
Crotonaldehyde
Synonym
2-Butenal
Synonym
Identifiers:
SMILES:
CC=CC=O
InChI:
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| wikipedia_url | https://en.wikipedia.org/wiki/Crotonaldehyde None | Legacy Database |
| molecular_mass | 70.09 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-boiling-point | 102 °C None | Legacy Database |
| cas-canonical-smile | O=CC=CC None | Legacy Database |
| cas-density | 0.853 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MLUCVPSAIODCQM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -76.5 °C None | Legacy Database |
| cas-name | Crotonaldehyde None | Legacy Database |
| wikipedia-name | Crotonaldehyde None | Legacy Database |
| LogP | 0.7614000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 70.09100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 70.041864812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 20.877999999999993 | RDKit |