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Hexanoic Acid, 2-Bromo-, Methyl Ester
CAS: 5445-19-2 | C7H13BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5445-19-2
Molecular Formula:
C7H13BrO2
Molecular Mass:
209.08 g/mol
Names and Synonyms:
Hexanoic Acid, 2-Bromo-, Methyl Ester
Hexanoic acid, 2-bromo-, methyl ester
Methyl 2-bromohexanoate
Methyl 2-bromocaproate
Methyl (±)-2-bromocaproate
(±)-Methyl 2-bromohexanoate
Methyl α-bromocaproate
NSC 21976
2-Bromohexanoic acid methyl ester
Identifiers:
SMILES:
CCCCC(Br)C(=O)OC
InChI:
InChI=1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3
Key Properties
Boiling Point
86 °C @ Press: 12 Torr
CAS Common Chemistry
Density
1.27 g/cm³
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 | 209.08 g/mol | CAS Common Chemistry |
| 209.08299999999997 g/mol | RDKit | |
| 208.009891756 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.2734 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 86 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(Br)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGLPDRIMFIXNBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanoic acid, 2-bromo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1131 | RDKit |
| Molar Refractivity | 44.25600000000002 | RDKit |
