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Molecule
1,3-Diethyl 2-(1-Methylethyl)Propanedioate
CAS: 759-36-4 · C10H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 759-36-4
- Molecular Formula
- C10H18O4
- Molecular Mass
- 202.25 g/mol
Identifiers
CAS Registry Number
759-36-4
SMILES
CCOC(=O)C(C(=O)OCC)C(C)C
InChI Key
BYQFBFWERHXONI-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3
Names and Synonyms
- 1,3-Diethyl 2-(1-Methylethyl)Propanedioate Systematic Name
- Propanedioic acid, 2-(1-methylethyl)-, 1,3-diethyl ester Synonym
- Malonic acid, isopropyl-, diethyl ester Synonym
- Propanedioic acid, (1-methylethyl)-, diethyl ester Synonym
- 1,3-Diethyl 2-(1-methylethyl)propanedioate Synonym
- Diethyl isopropylmalonate Synonym
- Ethyl isopropylmalonate Synonym
- Diethyl 2-isopropylmalonate Synonym
- Diethyl 2-(1-methylethyl)propanedioate Synonym
- (1-Methylethyl)propanedioic acid diethyl ester Synonym
- NSC 1007 Synonym
- Isopropylmalonic acid diethyl ester Synonym
- 1,3-Diethyl 2-(propan-2-yl)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 g/mol | RDKit | |
| Boiling Point | 215 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BYQFBFWERHXONI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-(1-methylethyl)propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.3848 | RDKit |
| Molar Refractivity | 51.59400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 202.120509056 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 202.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O4.
