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Octanoic Acid, 2-Bromo-, Ethyl Ester
CAS: 5445-29-4 | C10H19BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5445-29-4
Molecular Formula:
C10H19BrO2
Molecular Mass:
251.16 g/mol
Names and Synonyms:
Octanoic Acid, 2-Bromo-, Ethyl Ester
Octanoic acid, 2-bromo-, ethyl ester
Ethyl 2-bromooctanoate
Ethyl α-bromocaprylate
α-Bromocaprylic acid ethyl ester
NSC 21989
2-Bromo-octanoic acid ethyl ester
Identifiers:
SMILES:
CCCCCCC(Br)C(=O)OCC
InChI:
InChI=1S/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3
Key Properties
Boiling Point
137-140 °C @ Press: 25 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 | 251.16 g/mol | CAS Common Chemistry |
| 251.16399999999996 g/mol | RDKit | |
| 250.056841948 g/mol | RDKit | |
| Boiling Point | 137-140 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JIQJOKSCSVMZAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Octanoic acid, 2-bromo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.283400000000002 | RDKit |
| Molar Refractivity | 58.10700000000004 | RDKit |
