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Molecule
Hexanoic Acid, 2-Bromo-, Ethyl Ester
CAS: 615-96-3 · C8H15BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-96-3
- Molecular Formula
- C8H15BrO2
- Molecular Mass
- 223.11 g/mol
Identifiers
CAS Registry Number
615-96-3
SMILES
CCCCC(Br)C(=O)OCC
InChI Key
KOUAQOCYMAENKN-UHFFFAOYSA-N
InChI
InChI=1S/C8H15BrO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3
Names and Synonyms
- Hexanoic Acid, 2-Bromo-, Ethyl Ester Systematic Name
- Hexanoic acid, 2-bromo-, ethyl ester Synonym
- Ethyl 2-bromohexanoate Synonym
- 2-Bromohexanoic acid ethyl ester Synonym
- Ethyl 2-bromocaproate Synonym
- Ethyl α-bromocaproate Synonym
- DL-Ethyl 2-bromohexanoate Synonym
- NSC 8879 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(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 |
| 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 |
| Boiling Point | 95-96 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
