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17-Bromoheptadecanoic Acid
CAS: 13099-35-9 | C17H33BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13099-35-9
Molecular Formula:
C17H33BrO2
Molecular Mass:
349.35 g/mol
Names and Synonyms:
17-Bromoheptadecanoic Acid
Heptadecanoic acid, 17-bromo-
17-Bromoheptadecanoic acid
ω-Bromoheptadecanoic acid
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCCCCCCCBr
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)
Key Properties
Melting Point
74 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.35 g/mol | CAS Common Chemistry |
| 349.3529999999999 g/mol | RDKit | |
| 348.166392396 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 |
| Molar Refractivity | 90.68480000000007 | RDKit |
