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Molecule
3-Methyl-2-Butenal
CAS: 107-86-8 · C5H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-86-8
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
107-86-8
SMILES
CC(C)=CC=O
InChI Key
SEPQTYODOKLVSB-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
Names and Synonyms
- 3-Methyl-2-Butenal Systematic Name
- 2-Butenal, 3-methyl- Synonym
- Crotonaldehyde, 3-methyl- Synonym
- Senecialdehyde Synonym
- 3-Methyl-2-butenal Synonym
- β,β-Dimethylacrolein Synonym
- 2-Methyl-2-buten-4-al Synonym
- Senecioaldehyde Synonym
- 3-Methyl-2-buten-1-al Synonym
- 3-Methylcrotonaldehyde Synonym
- 3,3-Dimethylacrolein Synonym
- β-Methylcrotonaldehyde Synonym
- Prenal Synonym
- β,β-Dimethylacrylic aldehyde Synonym
- NSC 149164 Synonym
- 3-Methyl-2-butenaldehyde Synonym
- 3,3-Dimethylacrylaldehyde Synonym
- Prenylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.118 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 136 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20 °C | CAS Common Chemistry |
| Name | 3-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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
