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Molecule
Propanedioic Acid, 2-(2-Methylpropyl)-, 1,3-Diethyl Ester
CAS: 10203-58-4 · C11H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10203-58-4
- Molecular Formula
- C11H20O4
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
10203-58-4
SMILES
CCOC(=O)C(CC(C)C)C(=O)OCC
InChI Key
OFRFGNSZCYDFOH-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h8-9H,5-7H2,1-4H3
Names and Synonyms
- Propanedioic Acid, 2-(2-Methylpropyl)-, 1,3-Diethyl Ester Systematic Name
- Propanedioic acid, 2-(2-methylpropyl)-, 1,3-diethyl ester Synonym
- Malonic acid, isobutyl-, diethyl ester Synonym
- Propanedioic acid, (2-methylpropyl)-, diethyl ester Synonym
- Diethyl isobutylmalonate Synonym
- Ethyl 2-ethoxycarbonyl-4-methylvalerate Synonym
- (2-Methylpropyl)propanedioic acid diethyl ester Synonym
- NSC 68522 Synonym
- 2-Isobutylmalonic acid diethyl ester Synonym
- Diethyl 2-isobutylmalonate Synonym
- 1,3-Diethyl 2-(2-methylpropyl)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999993 g/mol | RDKit | |
| 216.277 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h8-9H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFRFGNSZCYDFOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanedioic acid, 2-(2-methylpropyl)-, 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 | 1.7749000000000001 | RDKit |
| 1.7749 | RDKit | |
| Molar Refractivity | 56.21100000000004 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 |
| Boiling Point | 95-98 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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 |
|---|
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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O4.
