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Propanedioic Acid, 2,2-Diethyl-, 1,3-Diethyl Ester
CAS: 77-25-8 | C11H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-25-8
Molecular Formula:
C11H20O4
Molecular Mass:
216.28 g/mol
Names and Synonyms:
Propanedioic Acid, 2,2-Diethyl-, 1,3-Diethyl Ester
Propanedioic acid, 2,2-diethyl-, 1,3-diethyl ester
Malonic acid, diethyl-, diethyl ester
Propanedioic acid, diethyl-, diethyl ester
Diethylmalonic acid diethyl ester
Diethyl diethylmalonate
Diethyl 3,3-pentanedicarboxylate
Diethyl 2,2-diethylmalonate
NSC 8710
1,3-Diethyl 2,2-diethylpropanedioate
Identifiers:
SMILES:
CCOC(=O)C(CC)(CC)C(=O)OCC
InChI:
InChI=1S/C11H20O4/c1-5-11(6-2,9(12)14-7-3)10(13)15-8-4/h5-8H2,1-4H3
Key Properties
Boiling Point
230 °C
CAS Common Chemistry
Density
0.99 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 | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999996 g/mol | RDKit | |
| 216.13615912 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.989 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 230 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O4/c1-5-11(6-2,9(12)14-7-3)10(13)15-8-4/h5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKBBUZRGPULIRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanedioic acid, 2,2-diethyl-, 1,3-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.919 | RDKit |
| Molar Refractivity | 56.28100000000004 | RDKit |
