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Hexanoic Acid, 2-Bromo-, Ethyl Ester
CAS: 615-96-3 | C8H15BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-96-3
Molecular Formula:
C8H15BrO2
Molecular Mass:
223.11 g/mol
Names and Synonyms:
Hexanoic Acid, 2-Bromo-, Ethyl Ester
Hexanoic acid, 2-bromo-, ethyl ester
Ethyl 2-bromohexanoate
2-Bromohexanoic acid ethyl ester
Ethyl 2-bromocaproate
Ethyl α-bromocaproate
DL-Ethyl 2-bromohexanoate
NSC 8879
Identifiers:
SMILES:
CCCCC(Br)C(=O)OCC
InChI:
InChI=1S/C8H15BrO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3
Key Properties
Boiling Point
95-96 °C @ Press: 9 Torr
CAS Common Chemistry
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 | |
| Boiling Point | 95-96 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15BrO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KOUAQOCYMAENKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanoic acid, 2-bromo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5032000000000005 | RDKit |
| Molar Refractivity | 48.87300000000003 | RDKit |
