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Tetradecanoic Acid, 2-Bromo-, Ethyl Ester
CAS: 14980-92-8 | C16H31BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14980-92-8
Molecular Formula:
C16H31BrO2
Molecular Mass:
335.33 g/mol
Names and Synonyms:
Tetradecanoic Acid, 2-Bromo-, Ethyl Ester
Tetradecanoic acid, 2-bromo-, ethyl ester
Ethyl 2-bromotetradecanoate
Ethyl α-bromomyristate
Ethyl 2-bromomyristate
α-Bromomyristic acid ethyl ester
NSC 74506
Identifiers:
SMILES:
CCCCCCCCCCCCC(Br)C(=O)OCC
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
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 |
| 335.32600000000014 g/mol | RDKit | |
| 334.150742332 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 |
| Molar Refractivity | 85.80900000000007 | RDKit |
