Back to Search
Trans-Crotonaldehyde
CAS: 123-73-9 | C4H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-73-9
Molecular Formula:
C4H6O
Molecular Weight:
70.09100000000001 g/mol
Names and Synonyms:
Trans-Crotonaldehyde
Common Name
(E)-But-2-en-1-al
Synonym
trans-Crotonal
Synonym
2(E)-Butenal
Synonym
trans-2-Buten-1-al
Synonym
(E)-2-Butenal
Synonym
(E)-Crotonaldehyde
Synonym
trans-Crotonaldehyde
Synonym
Topanel CA
Synonym
trans-2-Butenal
Synonym
(2E)-2-Butenal
Synonym
2-Butenal, (E)-
Synonym
Crotonaldehyde, (E)-
Synonym
2-Butenal, (2E)-
Synonym
Identifiers:
SMILES:
C/C=C/C=O
InChI:
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
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 |
|---|---|---|
| cas-melting-point | -76 °C None | Legacy Database |
| molecular_mass | 70.09 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| cas-boiling-point | 104 °C None | Legacy Database |
| cas-canonical-smile | O=CC=CC None | Legacy Database |
| cas-density | 0.869 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ None | Legacy Database |
| cas-inchi-key | InChIKey=MLUCVPSAIODCQM-NSCUHMNNSA-N None | Legacy Database |
| cas-name | trans-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 |