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Molecule
Isovaleryl Chloride
CAS: 108-12-3 · C5H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 108-12-3
- Molecular Formula
- C5H9ClO
- Molecular Mass
- 120.58 g/mol
Identifiers
CAS Registry Number
108-12-3
SMILES
CC(C)CC(=O)Cl
InChI Key
ISULZYQDGYXDFW-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
Names and Synonyms
- Isovaleryl Chloride Common Name
- Butanoyl chloride, 3-methyl- Synonym
- Isovaleryl chloride Synonym
- 3-Methylbutanoyl chloride Synonym
- Isovaleric chloride Synonym
- Isovaleroyl chloride Synonym
- Isopentanoyl chloride Synonym
- Isovaleric acid chloride Synonym
- 3-Methylbutyryl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.58 g/mol | CAS Common Chemistry |
| 120.579 g/mol | RDKit | |
| 120.576 g/mol | chempirical lib | |
| Boiling Point | 114 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ISULZYQDGYXDFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isovaleryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7979 | RDKit |
| Molar Refractivity | 30.314999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 120.034192588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 120.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO.
