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3-Methyl-2-Butenal
CAS: 107-86-8 | C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-86-8
Molecular Formula:
C5H8O
Molecular Mass:
84.12 g/mol
Names and Synonyms:
3-Methyl-2-Butenal
2-Butenal, 3-methyl-
Crotonaldehyde, 3-methyl-
Senecialdehyde
3-Methyl-2-butenal
β,β-Dimethylacrolein
2-Methyl-2-buten-4-al
Senecioaldehyde
3-Methyl-2-buten-1-al
3-Methylcrotonaldehyde
3,3-Dimethylacrolein
β-Methylcrotonaldehyde
Prenal
β,β-Dimethylacrylic aldehyde
NSC 149164
3-Methyl-2-butenaldehyde
3,3-Dimethylacrylaldehyde
Prenylaldehyde
Identifiers:
SMILES:
CC(C)=CC=O
InChI:
InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
Key Properties
Boiling Point
136 °C
CAS Common Chemistry
Melting Point
-20 °C
CAS Common Chemistry
Density
0.90 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 |
| 84.118 g/mol | RDKit | |
| 84.057514876 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 |
| Molar Refractivity | 25.49499999999999 | RDKit |
