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Nonanoic Acid, 9-Bromo-, Ethyl Ester
CAS: 28598-81-4 | C11H21BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28598-81-4
Molecular Formula:
C11H21BrO2
Molecular Mass:
265.19 g/mol
Names and Synonyms:
Nonanoic Acid, 9-Bromo-, Ethyl Ester
Nonanoic acid, 9-bromo-, ethyl ester
Ethyl 9-bromononanoate
Identifiers:
SMILES:
CCOC(=O)CCCCCCCCBr
InChI:
InChI=1S/C11H21BrO2/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h2-10H2,1H3
Key Properties
Boiling Point
150-154 °C @ Press: 10 Torr
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 | 265.19 g/mol | CAS Common Chemistry |
| 265.1909999999999 g/mol | RDKit | |
| 264.072492012 g/mol | RDKit | |
| Boiling Point | 150-154 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 62.746000000000045 | RDKit |
