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1,1-Dimethylethyl 4-Bromobutanoate
CAS: 110661-91-1 | C8H15BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110661-91-1
Molecular Formula:
C8H15BrO2
Molecular Mass:
223.11 g/mol
Names and Synonyms:
1,1-Dimethylethyl 4-Bromobutanoate
Butanoic acid, 4-bromo-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 4-bromobutanoate
tert-Butyl 4-bromobutyrate
4-Bromobutyric acid tert-butyl ester
tert-Butyl 4-bromobutanoate
4-Bromobutanoic acid tert-butyl ester
4-Bromobutanoic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)CCCBr
InChI:
InChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.11 g/mol | CAS Common Chemistry |
| 223.10999999999996 g/mol | RDKit | |
| 222.02554182 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)CCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HJEZRYIJNHAIGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 4-bromobutanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5032000000000005 | RDKit |
| Molar Refractivity | 48.87300000000003 | RDKit |
