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1,1,1-Triethyl 3-Bromo-1,1,1-Propanetricarboxylate
CAS: 71170-82-6 | C12H19BrO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71170-82-6
Molecular Formula:
C12H19BrO6
Molecular Mass:
339.18 g/mol
Names and Synonyms:
1,1,1-Triethyl 3-Bromo-1,1,1-Propanetricarboxylate
1,1,1-Propanetricarboxylic acid, 3-bromo-, 1,1,1-triethyl ester
1,1,1-Propanetricarboxylic acid, 3-bromo-, triethyl ester
1,1,1-Triethyl 3-bromo-1,1,1-propanetricarboxylate
Ethyl 4-bromo-2,2-dicarbethoxybutanoate
Triethyl 3-bromo-1,1,1-propanetricarboxylate
Identifiers:
SMILES:
CCOC(=O)C(CCBr)(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C12H19BrO6/c1-4-17-9(14)12(7-8-13,10(15)18-5-2)11(16)19-6-3/h4-8H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 339.18 g/mol | CAS Common Chemistry |
| 339.18200000000013 g/mol | RDKit | |
| 338.036500428 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)(C(=O)OCC)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C12H19BrO6/c1-4-17-9(14)12(7-8-13,10(15)18-5-2)11(16)19-6-3/h4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIMWZZMUASPQPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Triethyl 3-bromo-1,1,1-propanetricarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.90000000000002 Ų | RDKit |
| LogP | 1.4471 | RDKit |
| Molar Refractivity | 70.74300000000004 | RDKit |
