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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 Weight:
84.118 g/mol
Names and Synonyms:
3-Methyl-2-Butenal
Prenylaldehyde
3,3-Dimethylacrylaldehyde
3-Methyl-2-butenaldehyde
NSC 149164
β,β-Dimethylacrylic aldehyde
Prenal
β-Methylcrotonaldehyde
3,3-Dimethylacrolein
3-Methylcrotonaldehyde
3-Methyl-2-buten-1-al
Senecioaldehyde
2-Methyl-2-buten-4-al
β,β-Dimethylacrolein
3-Methyl-2-butenal
Senecialdehyde
Crotonaldehyde, 3-methyl-
2-Butenal, 3-methyl-
Identifiers:
SMILES:
CC(C)=CC=O
InChI:
InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Failed to fetch
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 |
|---|---|---|
| molecular_mass | 84.12 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 136 °C None | Legacy Database |
| cas-canonical-smile | O=CC=C(C)C None | Legacy Database |
| cas-density | 0.9 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -20 °C None | Legacy Database |
| cas-name | 3-Methyl-2-butenal None | Legacy Database |
| LogP | 1.1515 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.118 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 25.49499999999999 | RDKit |
