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Molecule
1,1,1-Triethyl 3-Bromo-1,1,1-Propanetricarboxylate
CAS: 71170-82-6 · C12H19BrO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71170-82-6
- Molecular Formula
- C12H19BrO6
- Molecular Mass
- 339.18 g/mol
Identifiers
CAS Registry Number
71170-82-6
SMILES
CCOC(=O)C(CCBr)(C(=O)OCC)C(=O)OCC
InChI Key
VIMWZZMUASPQPL-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1,1-Triethyl 3-Bromo-1,1,1-Propanetricarboxylate Synonym
- 1,1,1-Propanetricarboxylic acid, 3-bromo-, 1,1,1-triethyl ester Synonym
- 1,1,1-Propanetricarboxylic acid, 3-bromo-, triethyl ester Synonym
- 1,1,1-Triethyl 3-bromo-1,1,1-propanetricarboxylate Synonym
- Ethyl 4-bromo-2,2-dicarbethoxybutanoate Synonym
- Triethyl 3-bromo-1,1,1-propanetricarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.18 g/mol | CAS Common Chemistry |
| 339.18200000000013 g/mol | RDKit | |
| 339.182 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 |
| 78.9 Ų | RDKit | |
| LogP | 1.4471 | RDKit |
| Molar Refractivity | 70.74300000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 338.036500428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
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MW = 339.18 g/mol. Edit any field — others recompute live.
