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Molecule
8-Bromooctanoic Acid
CAS: 17696-11-6 · C8H15BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17696-11-6
- Molecular Formula
- C8H15BrO2
- Molecular Mass
- 223.11 g/mol
Identifiers
CAS Registry Number
17696-11-6
SMILES
O=C(O)CCCCCCCBr
InChI Key
BKJFDZSBZWHRNH-UHFFFAOYSA-N
InChI
InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
Names and Synonyms
- 8-Bromooctanoic Acid Synonym
- Octanoic acid, 8-bromo- Synonym
- Caprylic acid, η-bromo- Synonym
- 8-Bromooctanoic acid Synonym
- 8-Bromocaprylic acid Synonym
- ω-Bromooctanoic acid 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 | |
| Canonical SMILES | O=C(O)CCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BKJFDZSBZWHRNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38.5 °C | CAS Common Chemistry |
| Name | 8-Bromooctanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.8065000000000015 | RDKit |
| 2.8065 | RDKit | |
| Molar Refractivity | 49.131800000000034 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 | 147-150 °C @ 2 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
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MW = 223.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15BrO2.
