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Molecule
Trans-2-Methyl-2-Butenal
CAS: 497-03-0 · C5H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 497-03-0
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
497-03-0
SMILES
C/C=C(C)C=O
InChI Key
ACWQBUSCFPJUPN-HWKANZROSA-N
InChI
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
Names and Synonyms
- Trans-2-Methyl-2-Butenal Common Name
- 2-Butenal, 2-methyl-, (2E)- Synonym
- Crotonaldehyde, 2-methyl-, (E)- Synonym
- Tiglaldehyde Synonym
- 2-Butenal, 2-methyl-, (E)- Synonym
- (2E)-2-Methyl-2-butenal Synonym
- trans-2-Methyl-2-butenal Synonym
- Tiglic aldehyde Synonym
- trans-Tiglaldehyde Synonym
- (E)-2-Methylbut-2-en-1-al Synonym
- (E)-2-Methyl-2-butenal Synonym
- NSC 2179 Synonym
- (E)-2-Methyl-2-butenal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.11799999999998 g/mol | RDKit | |
| 84.118 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.886 g/cm3 @ 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 |
| 1.25 | chempirical lib | |
| Molar Refractivity | 25.49499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 84.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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.
External Resources
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MW = 84.12 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
