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Molecule
Nonanoic Acid, 9-Bromo-, Ethyl Ester
CAS: 28598-81-4 · C11H21BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28598-81-4
- Molecular Formula
- C11H21BrO2
- Molecular Mass
- 265.19 g/mol
Identifiers
CAS Registry Number
28598-81-4
SMILES
CCOC(=O)CCCCCCCCBr
InChI Key
KXZBPLOPBKIUTC-UHFFFAOYSA-N
InChI
InChI=1S/C11H21BrO2/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h2-10H2,1H3
Names and Synonyms
- Nonanoic Acid, 9-Bromo-, Ethyl Ester Systematic Name
- Nonanoic acid, 9-bromo-, ethyl ester Synonym
- Ethyl 9-bromononanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.19 g/mol | CAS Common Chemistry |
| 265.1909999999999 g/mol | RDKit | |
| 265.191 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C11H21BrO2/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KXZBPLOPBKIUTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nonanoic acid, 9-bromo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.675100000000003 | RDKit |
| 3.6751 | RDKit | |
| Molar Refractivity | 62.746000000000045 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 264.072492012 g/mol | RDKit |
| Boiling Point | 150-154 °C @ 10 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 = 265.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H21BrO2.
