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Molecule
2-Bromohexadecanoic Acid
CAS: 18263-25-7 · C16H31BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18263-25-7
- Molecular Formula
- C16H31BrO2
- Molecular Mass
- 335.33 g/mol
Identifiers
CAS Registry Number
18263-25-7
SMILES
CCCCCCCCCCCCCCC(Br)C(=O)O
InChI Key
DPRAYRYQQAXQPE-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Bromohexadecanoic Acid Synonym
- NSC 58378 Synonym
- Hexadecanoic acid, 2-bromo- Synonym
- 2-Bromohexadecanoic acid Synonym
- 2-Bromopalmitic acid Synonym
- α-Bromopalmitic acid Synonym
- 1-Bromopentadecanecarboxylic acid Synonym
- 2-Bromo-n-hexadecanoic acid Synonym
- DL-2-Bromopalmitate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.33 g/mol | CAS Common Chemistry |
| 335.326 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 |
| 5.9257 | RDKit | |
| 6.37 | chempirical lib | |
| Molar Refractivity | 86.04580000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 334.150742332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 335.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H31BrO2.
