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Molecule
1,3-Diethyl 2-Bromo-2-Methylpropanedioate
CAS: 29263-94-3 · C8H13BrO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29263-94-3
- Molecular Formula
- C8H13BrO4
- Molecular Mass
- 253.09 g/mol
Identifiers
CAS Registry Number
29263-94-3
SMILES
CCOC(=O)C(C)(Br)C(=O)OCC
InChI Key
CSLQAXTUGPUBCW-UHFFFAOYSA-N
InChI
InChI=1S/C8H13BrO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3
Names and Synonyms
- 1,3-Diethyl 2-Bromo-2-Methylpropanedioate Synonym
- Propanedioic acid, 2-bromo-2-methyl-, 1,3-diethyl ester Synonym
- Malonic acid, bromomethyl-, diethyl ester Synonym
- Propanedioic acid, bromomethyl-, diethyl ester Synonym
- 1,3-Diethyl 2-bromo-2-methylpropanedioate Synonym
- Diethyl 2-bromo-2-methylmalonate Synonym
- Diethyl bromomethylmalonate Synonym
- Diethyl methylbromomalonate Synonym
- Diethyl α-bromo-α-methylmalonate Synonym
- NSC 10117 Synonym
- 2-Bromo-2-methylmalonic acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.09 g/mol | CAS Common Chemistry |
| 253.09199999999996 g/mol | RDKit | |
| 253.092 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3500 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C(Br)(C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H13BrO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSLQAXTUGPUBCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-bromo-2-methylpropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.2662 | RDKit |
| Molar Refractivity | 50.59800000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 251.999720996 g/mol | RDKit |
| Boiling Point | 122 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 253.09 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
