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Molecule
3-Methyl-2-Butenoyl Chloride
CAS: 3350-78-5 · C5H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3350-78-5
- Molecular Formula
- C5H7ClO
- Molecular Mass
- 118.56 g/mol
Identifiers
CAS Registry Number
3350-78-5
SMILES
CC(C)=CC(=O)Cl
InChI Key
BDUBTLFQHNYXPC-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO/c1-4(2)3-5(6)7/h3H,1-2H3
Names and Synonyms
- 3-Methyl-2-Butenoyl Chloride Synonym
- 2-Butenoyl chloride, 3-methyl- Synonym
- Crotonoyl chloride, 3-methyl- Synonym
- Senecioyl chloride Synonym
- 3-Methyl-2-butenoyl chloride Synonym
- β,β-Dimethylacryloyl chloride Synonym
- β,β-Dimethylacrylyl chloride Synonym
- β-Methylcrotonoyl chloride Synonym
- β,β-Dimethylacrylic acid chloride Synonym
- 3,3-Dimethylacryloyl chloride Synonym
- 3-Methylcrotonoyl chloride Synonym
- γ,γ-Dimethylacryloyl chloride Synonym
- 3,3-Dimethylacrylic acid chloride Synonym
- 3,3-Dimethylacrylyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.56 g/mol | CAS Common Chemistry |
| 118.563 g/mol | RDKit | |
| Boiling Point | 146 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO/c1-4(2)3-5(6)7/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDUBTLFQHNYXPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-2-butenoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.718 | RDKit |
| 1.82 | chempirical lib | |
| Molar Refractivity | 30.290999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 118.018542524 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
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120
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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 = 118.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO.
