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Molecule
Tetradecanoic Acid, 2-Bromo-, Ethyl Ester
CAS: 14980-92-8 · C16H31BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14980-92-8
- Molecular Formula
- C16H31BrO2
- Molecular Mass
- 335.33 g/mol
Identifiers
CAS Registry Number
14980-92-8
SMILES
CCCCCCCCCCCCC(Br)C(=O)OCC
InChI Key
JQQZIRFEGUUJBP-UHFFFAOYSA-N
InChI
InChI=1S/C16H31BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19-4-2/h15H,3-14H2,1-2H3
Names and Synonyms
- Tetradecanoic Acid, 2-Bromo-, Ethyl Ester Systematic Name
- Tetradecanoic acid, 2-bromo-, ethyl ester Synonym
- Ethyl 2-bromotetradecanoate Synonym
- Ethyl α-bromomyristate Synonym
- Ethyl 2-bromomyristate Synonym
- α-Bromomyristic acid ethyl ester Synonym
- NSC 74506 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.33 g/mol | CAS Common Chemistry |
| 335.32600000000014 g/mol | RDKit | |
| 335.326 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(Br)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H31BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19-4-2/h15H,3-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JQQZIRFEGUUJBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetradecanoic acid, 2-bromo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.624000000000005 | RDKit |
| 5.624 | RDKit | |
| Molar Refractivity | 85.80900000000007 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...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
