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Pentanoic Acid, 2-Bromo-, Ethyl Ester
CAS: 615-83-8 | C7H13BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-83-8
Molecular Formula:
C7H13BrO2
Molecular Mass:
209.08 g/mol
Names and Synonyms:
Pentanoic Acid, 2-Bromo-, Ethyl Ester
Pentanoic acid, 2-bromo-, ethyl ester
Valeric acid, 2-bromo-, ethyl ester
Ethyl α-bromovalerate
2-Bromovaleric acid ethyl ester
Ethyl 2-bromopentanoate
Ethyl 2-bromovalerate
2-Bromopentanoic acid ethyl ester
NSC 8865
Identifiers:
SMILES:
CCCC(Br)C(=O)OCC
InChI:
InChI=1S/C7H13BrO2/c1-3-5-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3
Key Properties
Boiling Point
191 °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 | 209.08 g/mol | CAS Common Chemistry |
| 209.08299999999997 g/mol | RDKit | |
| 208.009891756 g/mol | RDKit | |
| Boiling Point | 191 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13BrO2/c1-3-5-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORSIRXYHFPHWTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentanoic acid, 2-bromo-, ethyl 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 |
