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Molecule
Iodomethyl 2,2-Dimethylpropanoate
CAS: 53064-79-2 · C6H11IO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53064-79-2
- Molecular Formula
- C6H11IO2
- Molecular Mass
- 242.06 g/mol
Identifiers
CAS Registry Number
53064-79-2
SMILES
CC(C)(C)C(=O)OCI
InChI Key
PELJISAVHGXLAL-UHFFFAOYSA-N
InChI
InChI=1S/C6H11IO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3
Names and Synonyms
- Iodomethyl 2,2-Dimethylpropanoate Synonym
- Propanoic acid, 2,2-dimethyl-, iodomethyl ester Synonym
- Iodomethyl 2,2-dimethylpropanoate Synonym
- (Pivaloyloxy)methyl iodide Synonym
- Iodomethyl pivalate Synonym
- Iodomethyl 2,2-dimethylpropionate Synonym
- Pivalic acid iodomethyl ester Synonym
- POMI Synonym
- 2,2-Dimethylpropionic acid iodomethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.06 g/mol | CAS Common Chemistry |
| 242.05599999999998 g/mol | RDKit | |
| 242.056 g/mol | RDKit | |
| Canonical SMILES | O=C(OCI)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11IO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PELJISAVHGXLAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iodomethyl 2,2-dimethylpropanoate | 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 | 1.9682000000000002 | RDKit |
| 1.9682 | RDKit | |
| Molar Refractivity | 44.434000000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 241.980377592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 242.06 g/mol. Edit any field — others recompute live.
