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Tetradecanoic Acid, 2-Bromo-, Methyl Ester
CAS: 16631-25-7 | C15H29BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16631-25-7
Molecular Formula:
C15H29BrO2
Molecular Mass:
321.30 g/mol
Names and Synonyms:
Tetradecanoic Acid, 2-Bromo-, Methyl Ester
Tetradecanoic acid, 2-bromo-, methyl ester
Methyl 2-bromotetradecanoate
Methyl 2-bromo-1-tetradecanoate
Identifiers:
SMILES:
CCCCCCCCCCCCC(Br)C(=O)OC
InChI:
InChI=1S/C15H29BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14H,3-13H2,1-2H3
Key Properties
Boiling Point
149 °C @ Press: 0.9998 Torr
CAS Common Chemistry
Density
1.11 g/cm³
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 | 321.30 g/mol | CAS Common Chemistry |
| 321.2990000000001 g/mol | RDKit | |
| 320.135092268 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.108 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 149 °C @ Press: 0.9998 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(Br)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H29BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14H,3-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTDPLPAGWMERRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetradecanoic acid, 2-bromo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.233900000000005 | RDKit |
| Molar Refractivity | 81.19200000000006 | RDKit |
