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Molecule
Octanoic Acid, 2-Bromo-, Ethyl Ester
CAS: 5445-29-4 · C10H19BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5445-29-4
- Molecular Formula
- C10H19BrO2
- Molecular Mass
- 251.16 g/mol
Identifiers
CAS Registry Number
5445-29-4
SMILES
CCCCCCC(Br)C(=O)OCC
InChI Key
JIQJOKSCSVMZAN-UHFFFAOYSA-N
InChI
InChI=1S/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3
Names and Synonyms
- Octanoic Acid, 2-Bromo-, Ethyl Ester Systematic Name
- Octanoic acid, 2-bromo-, ethyl ester Synonym
- Ethyl 2-bromooctanoate Synonym
- Ethyl α-bromocaprylate Synonym
- α-Bromocaprylic acid ethyl ester Synonym
- NSC 21989 Synonym
- 2-Bromo-octanoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.16 g/mol | CAS Common Chemistry |
| 251.16399999999996 g/mol | RDKit | |
| 251.164 g/mol | RDKit | |
| 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 |
| 3.2834 | RDKit | |
| Molar Refractivity | 58.10700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 250.056841948 g/mol | RDKit |
| Boiling Point | 137-140 °C @ 25 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 = 251.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H19BrO2.
