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Molecule
Ethyl 5-Bromovalerate
CAS: 14660-52-7 · C7H13BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14660-52-7
- Molecular Formula
- C7H13BrO2
- Molecular Mass
- 209.08 g/mol
Identifiers
CAS Registry Number
14660-52-7
SMILES
CCOC(=O)CCCCBr
InChI Key
AFRWBGJRWRHQOV-UHFFFAOYSA-N
InChI
InChI=1S/C7H13BrO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3
Names and Synonyms
- Ethyl 5-Bromovalerate Synonym
- Pentanoic acid, 5-bromo-, ethyl ester Synonym
- 5-Bromopentanoic acid ethyl ester Synonym
- Valeric acid, 5-bromo-, ethyl ester Synonym
- Ethyl 5-bromovalerate Synonym
- Ethyl 5-bromopentanoate Synonym
- Ethyl δ-bromovalerate Synonym
- 5-Bromovaleric acid ethyl ester Synonym
- 5-Bromopentanoate ethyl ester Synonym
- NSC 310169 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.08 g/mol | CAS Common Chemistry |
| 209.083 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.2967 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H13BrO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFRWBGJRWRHQOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 5-bromovalerate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1147 | RDKit |
| Molar Refractivity | 44.27800000000002 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 |
| Boiling Point | 102-103 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 209.08 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13BrO2.
