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Molecule
Propanedioic Acid, 2,2-Diethyl-, 1,3-Diethyl Ester
CAS: 77-25-8 · C11H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-25-8
- Molecular Formula
- C11H20O4
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
77-25-8
SMILES
CCOC(=O)C(CC)(CC)C(=O)OCC
InChI Key
ZKBBUZRGPULIRN-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O4/c1-5-11(6-2,9(12)14-7-3)10(13)15-8-4/h5-8H2,1-4H3
Names and Synonyms
- Propanedioic Acid, 2,2-Diethyl-, 1,3-Diethyl Ester Synonym
- Propanedioic acid, 2,2-diethyl-, 1,3-diethyl ester Synonym
- Malonic acid, diethyl-, diethyl ester Synonym
- Propanedioic acid, diethyl-, diethyl ester Synonym
- Diethylmalonic acid diethyl ester Synonym
- Diethyl diethylmalonate Synonym
- Diethyl 3,3-pentanedicarboxylate Synonym
- Diethyl 2,2-diethylmalonate Synonym
- NSC 8710 Synonym
- 1,3-Diethyl 2,2-diethylpropanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999996 g/mol | RDKit | |
| 216.277 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.989 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.919 | RDKit |
| Molar Refractivity | 56.28100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 216.13615912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 216.28 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O4.
