Back to Search
Molecule
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
Identifiers
CAS Registry Number
51368-55-9
SMILES
CC(C)OC(=O)C(C)(C)Br
InChI Key
UNZJYKKJZGIFCG-UHFFFAOYSA-N
InChI
InChI=1S/C7H13BrO2/c1-5(2)10-6(9)7(3,4)8/h5H,1-4H3
Names and Synonyms
- 1-Methylethyl 2-Bromo-2-Methylpropanoate Systematic Name
- Propanoic acid, 2-bromo-2-methyl-, 1-methylethyl ester Synonym
- Propionic acid, 2-bromo-2-methyl-, isopropyl ester Synonym
- 1-Methylethyl 2-bromo-2-methylpropanoate Synonym
- Isopropyl α-bromoisobutyrate Synonym
- Isopropyl 2-bromoisobutyrate Synonym
- 2-Bromo-2-methylpropanoic acid isopropyl ester Synonym
- Isopropyl 2-bromo-2-methylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.08 g/mol | CAS Common Chemistry |
| 209.08299999999997 g/mol | RDKit | |
| 209.083 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 |
| 2.1115 | RDKit | |
| Molar Refractivity | 44.23400000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 208.009891756 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.
External Resources
Convert
Quick conversion
MW = 209.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13BrO2.
