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Molecule
2-Bromohexanoic Acid
CAS: 616-05-7 · C6H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 616-05-7
- Molecular Formula
- C6H11BrO2
- Molecular Mass
- 195.06 g/mol
Identifiers
CAS Registry Number
616-05-7
SMILES
CCCCC(Br)C(=O)O
InChI Key
HZTPKMIMXLTOSK-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
Names and Synonyms
- 2-Bromohexanoic Acid Synonym
- Hexanoic acid, 2-bromo- Synonym
- 2-Bromohexanoic acid Synonym
- α-Bromocaproic acid Synonym
- α-Bromo-n-caproic acid Synonym
- 2-Bromocaproic acid Synonym
- α-Bromohexanoic acid Synonym
- DL-α-Bromocaproic acid Synonym
- (±)-α-Bromohexanoic acid Synonym
- (±)-2-Bromocapronic acid Synonym
- (±)-2-Bromohexanoic acid Synonym
- NSC 73987 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.06 g/mol | CAS Common Chemistry |
| 195.05599999999998 g/mol | RDKit | |
| 195.056 g/mol | RDKit | |
| Boiling Point | 240 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Br)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HZTPKMIMXLTOSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 2-Bromohexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0246999999999997 | RDKit |
| 2.0247 | RDKit | |
| Molar Refractivity | 39.875800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 193.994241692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 195.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11BrO2.
