Back to Search
Molecule
Ethyl 6-Bromohexanoate
CAS: 25542-62-5 · C8H15BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25542-62-5
- Molecular Formula
- C8H15BrO2
- Molecular Mass
- 223.11 g/mol
Identifiers
CAS Registry Number
25542-62-5
SMILES
CCOC(=O)CCCCCBr
InChI Key
DXBULVYHTICWKT-UHFFFAOYSA-N
InChI
InChI=1S/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3
Names and Synonyms
- Ethyl 6-Bromohexanoate Synonym
- Hexanoic acid, 6-bromo-, ethyl ester Synonym
- Ethyl 6-bromohexanoate Synonym
- Ethyl 6-bromocaproate Synonym
- 6-Bromohexanoic acid ethyl ester Synonym
- 5-Carbethoxypentyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.11 g/mol | CAS Common Chemistry |
| 223.10999999999999 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.241 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DXBULVYHTICWKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | Ethyl 6-bromohexanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5048000000000004 | RDKit |
| 2.5048 | RDKit | |
| Molar Refractivity | 48.89500000000003 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 |
| Boiling Point | 128-130 °C @ 16 Torr | CAS Common Chemistry |
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 = 223.11 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15BrO2.
