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2-Bromohexadecanoic Acid
CAS: 18263-25-7 | C16H31BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18263-25-7
Molecular Formula:
C16H31BrO2
Molecular Mass:
335.33 g/mol
Names and Synonyms:
2-Bromohexadecanoic Acid
NSC 58378
Hexadecanoic acid, 2-bromo-
2-Bromohexadecanoic acid
2-Bromopalmitic acid
α-Bromopalmitic acid
1-Bromopentadecanecarboxylic acid
2-Bromo-n-hexadecanoic acid
DL-2-Bromopalmitate
Identifiers:
SMILES:
CCCCCCCCCCCCCCC(Br)C(=O)O
InChI:
InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
Key Properties
Melting Point
53-53.5 °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 | 335.33 g/mol | CAS Common Chemistry |
| 335.326 g/mol | RDKit | |
| 334.150742332 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Br)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=DPRAYRYQQAXQPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-53.5 °C | CAS Common Chemistry |
| Name | 2-Bromohexadecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.925700000000005 | RDKit |
| Molar Refractivity | 86.04580000000007 | RDKit |
