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1-Methylethyl 2-Bromo-2-Methylpropanoate
CAS: 51368-55-9 | C7H13BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51368-55-9
Molecular Formula:
C7H13BrO2
Molecular Mass:
209.08 g/mol
Names and Synonyms:
1-Methylethyl 2-Bromo-2-Methylpropanoate
Propanoic acid, 2-bromo-2-methyl-, 1-methylethyl ester
Propionic acid, 2-bromo-2-methyl-, isopropyl ester
1-Methylethyl 2-bromo-2-methylpropanoate
Isopropyl α-bromoisobutyrate
Isopropyl 2-bromoisobutyrate
2-Bromo-2-methylpropanoic acid isopropyl ester
Isopropyl 2-bromo-2-methylpropanoate
Identifiers:
SMILES:
CC(C)OC(=O)C(C)(C)Br
InChI:
InChI=1S/C7H13BrO2/c1-5(2)10-6(9)7(3,4)8/h5H,1-4H3
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 | 209.08 g/mol | CAS Common Chemistry |
| 209.08299999999997 g/mol | RDKit | |
| 208.009891756 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)C(Br)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13BrO2/c1-5(2)10-6(9)7(3,4)8/h5H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNZJYKKJZGIFCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methylethyl 2-bromo-2-methylpropanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1115000000000004 | RDKit |
| Molar Refractivity | 44.23400000000002 | RDKit |
