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Molecule
Hexanoic Acid, 2-Bromo-, Methyl Ester
CAS: 5445-19-2 · C7H13BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5445-19-2
- Molecular Formula
- C7H13BrO2
- Molecular Mass
- 209.08 g/mol
Identifiers
CAS Registry Number
5445-19-2
SMILES
CCCCC(Br)C(=O)OC
InChI Key
YGLPDRIMFIXNBI-UHFFFAOYSA-N
InChI
InChI=1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3
Names and Synonyms
- Hexanoic Acid, 2-Bromo-, Methyl Ester Systematic Name
- Hexanoic acid, 2-bromo-, methyl ester Synonym
- Methyl 2-bromohexanoate Synonym
- Methyl 2-bromocaproate Synonym
- Methyl (±)-2-bromocaproate Synonym
- (±)-Methyl 2-bromohexanoate Synonym
- Methyl α-bromocaproate Synonym
- NSC 21976 Synonym
- 2-Bromohexanoic acid methyl ester 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 | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.2734 g/cm3 @ 25 °C | 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 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 | 86 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 209.08 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13BrO2.
