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Molecule
1,3-Diethyl 2-Ethylpropanedioate
CAS: 133-13-1 · C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133-13-1
- Molecular Formula
- C9H16O4
- Molecular Mass
- 188.22 g/mol
Identifiers
CAS Registry Number
133-13-1
SMILES
CCOC(=O)C(CC)C(=O)OCC
InChI Key
VQAZCUCWHIIFGE-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3
Names and Synonyms
- 1,3-Diethyl 2-Ethylpropanedioate Synonym
- Propanedioic acid, 2-ethyl-, 1,3-diethyl ester Synonym
- Malonic acid, ethyl-, diethyl ester Synonym
- Propanedioic acid, ethyl-, diethyl ester Synonym
- 1,3-Diethyl 2-ethylpropanedioate Synonym
- Diethyl ethylmalonate Synonym
- Diethyl 2-ethylmalonate Synonym
- Diethyl α-ethylmalonate Synonym
- Ethylpropanedioic acid diethyl ester Synonym
- NSC 8706 Synonym
- 2-Ethylmalonic acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999996 g/mol | RDKit | |
| 188.223 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.004 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 208 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VQAZCUCWHIIFGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-ethylpropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.1388 | RDKit |
| Molar Refractivity | 47.047000000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 188.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 = 188.22 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
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