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Pivaloyl Chloride
CAS: 3282-30-2 | C5H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3282-30-2
Molecular Formula:
C5H9ClO
Molecular Weight:
120.579 g/mol
Names and Synonyms:
Pivaloyl Chloride
Propanoic acid, 2,2-dimethyl-, anhydride with carbonochloridic acid
2,2,2-Trimethylacetyl chloride
tert-Butyl chloro ketone
1,1-Dimethylethanecarbonyl chloride
tert-Butylcarbonyl chloride
2,2-Dimethylpropionic acid chloride
Pivalolyl chloride
Pivalyl chloride
Pivalic acid chloride
2,2-Dimethylpropionyl chloride
Neopentanoyl chloride
Trimethylacetyl chloride
2,2-Dimethylpropanoyl chloride
Pivaloyl chloride
Propanoyl chloride, 2,2-dimethyl-
Identifiers:
SMILES:
CC(C)(C)C(=O)Cl
InChI:
InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3
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 | 120.579 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.034192588 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 | 0 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 | 1.7979 | RDKit |
| molecular_mass | 120.58 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pivaloyl_chloride None | Legacy Database |
| cas-boiling-point | 107 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C(C)(C)C None | Legacy Database |
| cas-density | 1.003 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JVSFQJZRHXAUGT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 87-88 °C None | Legacy Database |
| cas-name | Pivaloyl chloride None | Legacy Database |
| wikipedia-name | Pivaloyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.314999999999987 | RDKit |
