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Molecule
1,1-Dimethylethyl 4-Bromobutanoate
CAS: 110661-91-1 · C8H15BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110661-91-1
- Molecular Formula
- C8H15BrO2
- Molecular Mass
- 223.11 g/mol
Identifiers
CAS Registry Number
110661-91-1
SMILES
CC(C)(C)OC(=O)CCCBr
InChI Key
HJEZRYIJNHAIGY-UHFFFAOYSA-N
InChI
InChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 4-Bromobutanoate Systematic Name
- Butanoic acid, 4-bromo-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 4-bromobutanoate Synonym
- tert-Butyl 4-bromobutyrate Synonym
- 4-Bromobutyric acid tert-butyl ester Synonym
- tert-Butyl 4-bromobutanoate Synonym
- 4-Bromobutanoic acid tert-butyl ester Synonym
- 4-Bromobutanoic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.11 g/mol | CAS Common Chemistry |
| 223.10999999999996 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 |
| 2.5032 | RDKit | |
| Molar Refractivity | 48.87300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 222.02554182 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 223.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15BrO2.
