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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
Names and Synonyms:
Isovaleryl Chloride
Butanoyl chloride, 3-methyl-
Isovaleryl chloride
3-Methylbutanoyl chloride
Isovaleric chloride
Isovaleroyl chloride
Isopentanoyl chloride
Isovaleric acid chloride
3-Methylbutyryl chloride
Identifiers:
SMILES:
CC(C)CC(=O)Cl
InChI:
InChI=1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
Key Properties
Boiling Point
114 °C
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 | 120.58 g/mol | CAS Common Chemistry |
| 120.579 g/mol | RDKit | |
| 120.034192588 g/mol | RDKit | |
| 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 | RDKit |
