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Trans-2-Methyl-2-Butenal
CAS: 497-03-0 | C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
497-03-0
Molecular Formula:
C5H8O
Molecular Mass:
84.12 g/mol
Names and Synonyms:
Trans-2-Methyl-2-Butenal
2-Butenal, 2-methyl-, (2E)-
Crotonaldehyde, 2-methyl-, (E)-
Tiglaldehyde
2-Butenal, 2-methyl-, (E)-
(2E)-2-Methyl-2-butenal
trans-2-Methyl-2-butenal
Tiglic aldehyde
trans-Tiglaldehyde
(E)-2-Methylbut-2-en-1-al
(E)-2-Methyl-2-butenal
NSC 2179
(E)-2-Methyl-2-butenal
Identifiers:
SMILES:
C/C=C(C)C=O
InChI:
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
Key Properties
Boiling Point
117 °C
CAS Common Chemistry
Density
0.89 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 | 84.12 g/mol | CAS Common Chemistry |
| 84.11799999999998 g/mol | RDKit | |
| 84.057514876 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.886 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trans-2-Methyl-2-butenal | CAS Common Chemistry |
| Boiling Point | 117 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=ACWQBUSCFPJUPN-HWKANZROSA-N | CAS Common Chemistry |
| Name | Tiglaldehyde | CAS Common Chemistry |
| trans-2-Methyl-2-butenal | CAS Common Chemistry | |
| Heavy Atom Count | 6 | 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 | 1.1515 | RDKit |
| Molar Refractivity | 25.49499999999999 | RDKit |
