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Molecule
17-Bromoheptadecanoic Acid
CAS: 13099-35-9 · C17H33BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13099-35-9
- Molecular Formula
- C17H33BrO2
- Molecular Mass
- 349.35 g/mol
Identifiers
CAS Registry Number
13099-35-9
SMILES
O=C(O)CCCCCCCCCCCCCCCCBr
InChI Key
GABSTWMSOFZKEJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H33BrO2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h1-16H2,(H,19,20)
Names and Synonyms
- 17-Bromoheptadecanoic Acid Systematic Name
- Heptadecanoic acid, 17-bromo- Synonym
- 17-Bromoheptadecanoic acid Synonym
- ω-Bromoheptadecanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.35 g/mol | CAS Common Chemistry |
| 349.3529999999999 g/mol | RDKit | |
| 349.353 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C17H33BrO2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h1-16H2,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=GABSTWMSOFZKEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | 17-Bromoheptadecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.317400000000007 | RDKit |
| 6.3174 | RDKit | |
| 6.76 | chempirical lib | |
| Molar Refractivity | 90.68480000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 348.166392396 g/mol | RDKit |
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 = 349.35 g/mol. Edit any field — others recompute live.
