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Molecule
Heptanoic Acid, 7-Bromo-, Ethyl Ester
CAS: 29823-18-5 · C9H17BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29823-18-5
- Molecular Formula
- C9H17BrO2
- Molecular Mass
- 237.14 g/mol
Identifiers
CAS Registry Number
29823-18-5
SMILES
CCOC(=O)CCCCCCBr
InChI Key
OOBFNDGMAGSNKA-UHFFFAOYSA-N
InChI
InChI=1S/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3
Names and Synonyms
- Heptanoic Acid, 7-Bromo-, Ethyl Ester Synonym
- Heptanoic acid, 7-bromo-, ethyl ester Synonym
- Ethyl 7-bromoheptanoate Synonym
- 7-Bromoheptanoic acid ethyl ester 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(OCC)CCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OOBFNDGMAGSNKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Heptanoic acid, 7-bromo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.8949000000000016 | RDKit |
| 2.8949 | RDKit | |
| Molar Refractivity | 53.512000000000036 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 | 112 °C @ 5 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.
