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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 Mass:
70.09 g/mol
Names and Synonyms:
Trans-Crotonaldehyde
2-Butenal, (2E)-
Crotonaldehyde, (E)-
2-Butenal, (E)-
(2E)-2-Butenal
trans-2-Butenal
Topanel CA
trans-Crotonaldehyde
(E)-Crotonaldehyde
(E)-2-Butenal
trans-2-Buten-1-al
2(E)-Butenal
trans-Crotonal
(E)-But-2-en-1-al
Identifiers:
SMILES:
C/C=C/C=O
InChI:
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
Key Properties
Boiling Point
104 °C
CAS Common Chemistry
Melting Point
-76 °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 | 70.09 g/mol | CAS Common Chemistry |
| 70.09100000000001 g/mol | RDKit | |
| 70.041864812 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.869 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 104 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=MLUCVPSAIODCQM-NSCUHMNNSA-N | CAS Common Chemistry |
| Melting Point | -76 °C | CAS Common Chemistry |
| Name | trans-Crotonaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.7614000000000001 | RDKit |
| Molar Refractivity | 20.877999999999993 | RDKit |
