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3-Methyl-2-Butenoyl Chloride
CAS: 3350-78-5 | C5H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3350-78-5
Molecular Formula:
C5H7ClO
Molecular Weight:
118.563 g/mol
Names and Synonyms:
3-Methyl-2-Butenoyl Chloride
2-Butenoyl chloride, 3-methyl-
Crotonoyl chloride, 3-methyl-
Senecioyl chloride
3-Methyl-2-butenoyl chloride
β,β-Dimethylacryloyl chloride
β,β-Dimethylacrylyl chloride
β-Methylcrotonoyl chloride
β,β-Dimethylacrylic acid chloride
3,3-Dimethylacryloyl chloride
3-Methylcrotonoyl chloride
γ,γ-Dimethylacryloyl chloride
3,3-Dimethylacrylic acid chloride
3,3-Dimethylacrylyl chloride
Identifiers:
SMILES:
CC(C)=CC(=O)Cl
InChI:
InChI=1S/C5H7ClO/c1-4(2)3-5(6)7/h3H,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.563 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.018542524 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.718 | RDKit |
| molecular_mass | 118.56 g/mol | Legacy Database |
| cas-boiling-point | 146 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C=C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7ClO/c1-4(2)3-5(6)7/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BDUBTLFQHNYXPC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methyl-2-butenoyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.290999999999993 | RDKit |
