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Chloromethyl Pivalate
CAS: 18997-19-8 | C6H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18997-19-8
Molecular Formula:
C6H11ClO2
Molecular Mass:
150.61 g/mol
Names and Synonyms:
Chloromethyl Pivalate
Propanoic acid, 2,2-dimethyl-, chloromethyl ester
Pivalic acid, chloromethyl ester
Methanol, chloro-, pivalate
Chloromethyl 2,2-dimethylpropionate
Pivaloyloxymethyl chloride
Chloromethyl trimethylacetate
[(tert-Butylcarbonyl)oxy]methyl chloride
α,α-Dimethylpropionyloxymethyl chloride
Chloromethyl pivalate
Chloromethyl 2,2-dimethylpropanoate
(2,2-Dimethyl-1-oxopropoxy)methyl chloride
2,2-Dimethylpropionic acid chloromethyl ester
POM-Cl
Identifiers:
SMILES:
CC(C)(C)C(=O)OCCl
InChI:
InChI=1S/C6H11ClO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3
Key Properties
Melting Point
132-135 °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 | 150.61 g/mol | CAS Common Chemistry |
| 150.605 g/mol | RDKit | |
| 150.044757272 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCl)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGRHYQCXXYLUTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-135 °C | CAS Common Chemistry |
| Name | Chloromethyl pivalate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.772 | RDKit |
| Molar Refractivity | 36.267 | RDKit |
