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Molecule
Octanoic Acid, 2-Bromo-, Methyl Ester
CAS: 5445-22-7 · C9H17BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5445-22-7
- Molecular Formula
- C9H17BrO2
- Molecular Mass
- 237.14 g/mol
Identifiers
CAS Registry Number
5445-22-7
SMILES
CCCCCCC(Br)C(=O)OC
InChI Key
RCMQQTUVWBXJQS-UHFFFAOYSA-N
InChI
InChI=1S/C9H17BrO2/c1-3-4-5-6-7-8(10)9(11)12-2/h8H,3-7H2,1-2H3
Names and Synonyms
- Octanoic Acid, 2-Bromo-, Methyl Ester Systematic Name
- Octanoic acid, 2-bromo-, methyl ester Synonym
- Methyl 2-bromooctanoate Synonym
- NSC 21981 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.14 g/mol | CAS Common Chemistry |
| 237.13699999999997 g/mol | RDKit | |
| 237.137 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(Br)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17BrO2/c1-3-4-5-6-7-8(10)9(11)12-2/h8H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RCMQQTUVWBXJQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Octanoic acid, 2-bromo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.8933000000000018 | RDKit |
| 2.8933 | RDKit | |
| Molar Refractivity | 53.49000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 236.041191884 g/mol | RDKit |
| Boiling Point | 15 °C @ 0.6 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 = 237.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17BrO2.
