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Molecule
Pentanoic Acid, 2-Bromo-, Ethyl Ester
CAS: 615-83-8 · C7H13BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-83-8
- Molecular Formula
- C7H13BrO2
- Molecular Mass
- 209.08 g/mol
Identifiers
CAS Registry Number
615-83-8
SMILES
CCCC(Br)C(=O)OCC
InChI Key
ORSIRXYHFPHWTN-UHFFFAOYSA-N
InChI
InChI=1S/C7H13BrO2/c1-3-5-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3
Names and Synonyms
- Pentanoic Acid, 2-Bromo-, Ethyl Ester Systematic Name
- Pentanoic acid, 2-bromo-, ethyl ester Synonym
- Valeric acid, 2-bromo-, ethyl ester Synonym
- Ethyl α-bromovalerate Synonym
- 2-Bromovaleric acid ethyl ester Synonym
- Ethyl 2-bromopentanoate Synonym
- Ethyl 2-bromovalerate Synonym
- 2-Bromopentanoic acid ethyl ester Synonym
- NSC 8865 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.08 g/mol | CAS Common Chemistry |
| 209.08299999999997 g/mol | RDKit | |
| 209.083 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 208.009891756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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 = 209.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13BrO2.
