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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
Names and Synonyms:
1,3-Diethyl 2-Bromo-2-Methylpropanedioate
Propanedioic acid, 2-bromo-2-methyl-, 1,3-diethyl ester
Malonic acid, bromomethyl-, diethyl ester
Propanedioic acid, bromomethyl-, diethyl ester
1,3-Diethyl 2-bromo-2-methylpropanedioate
Diethyl 2-bromo-2-methylmalonate
Diethyl bromomethylmalonate
Diethyl methylbromomalonate
Diethyl α-bromo-α-methylmalonate
NSC 10117
2-Bromo-2-methylmalonic acid diethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C)(Br)C(=O)OCC
InChI:
InChI=1S/C8H13BrO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3
Key Properties
Boiling Point
122 °C @ Press: 13 Torr
CAS Common Chemistry
Density
1.35 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 | 253.09 g/mol | CAS Common Chemistry |
| 253.09199999999996 g/mol | RDKit | |
| 251.999720996 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3500 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 122 °C @ Press: 13 Torr | 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 |
| LogP | 1.2662 | RDKit |
| Molar Refractivity | 50.59800000000003 | RDKit |
