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Molecule
Octanoic Acid, 8-Bromo-, Ethyl Ester
CAS: 29823-21-0 · C10H19BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29823-21-0
- Molecular Formula
- C10H19BrO2
- Molecular Mass
- 251.16 g/mol
Identifiers
CAS Registry Number
29823-21-0
SMILES
CCOC(=O)CCCCCCCBr
InChI Key
UBTQVPMVWAEGAC-UHFFFAOYSA-N
InChI
InChI=1S/C10H19BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h2-9H2,1H3
Names and Synonyms
- Octanoic Acid, 8-Bromo-, Ethyl Ester Synonym
- Octanoic acid, 8-bromo-, ethyl ester Synonym
- Caprylic acid, η-bromo-, ethyl ester Synonym
- Ethyl 8-bromooctanoate Synonym
- 8-Bromocaprylic acid ethyl ester Synonym
- NSC 100182 Synonym
- 8-Bromooctanoic 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)CCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C10H19BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBTQVPMVWAEGAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Octanoic acid, 8-bromo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.285000000000002 | RDKit |
| 3.285 | RDKit | |
| Molar Refractivity | 58.12900000000004 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 | 120-123 °C @ 3 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.
