Back to Search
2-Bromohexanoic Acid
CAS: 616-05-7 | C6H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-05-7
Molecular Formula:
C6H11BrO2
Molecular Mass:
195.06 g/mol
Names and Synonyms:
2-Bromohexanoic Acid
Hexanoic acid, 2-bromo-
2-Bromohexanoic acid
α-Bromocaproic acid
α-Bromo-n-caproic acid
2-Bromocaproic acid
α-Bromohexanoic acid
DL-α-Bromocaproic acid
(±)-α-Bromohexanoic acid
(±)-2-Bromocapronic acid
(±)-2-Bromohexanoic acid
NSC 73987
Identifiers:
SMILES:
CCCCC(Br)C(=O)O
InChI:
InChI=1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
Key Properties
Boiling Point
240 °C
CAS Common Chemistry
Melting Point
<25 °C
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 | 195.06 g/mol | CAS Common Chemistry |
| 195.05599999999998 g/mol | RDKit | |
| 193.994241692 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 |
| Molar Refractivity | 39.875800000000005 | RDKit |
