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Molecule
1,3-Diethyl 2-Ethyl-2-Methylpropanedioate
CAS: 2049-70-9 · C10H18O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2049-70-9
- Molecular Formula
- C10H18O4
- Molecular Mass
- 202.25 g/mol
Identifiers
CAS Registry Number
2049-70-9
SMILES
CCOC(=O)C(C)(CC)C(=O)OCC
InChI Key
ODRGILDUWDVBJX-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O4/c1-5-10(4,8(11)13-6-2)9(12)14-7-3/h5-7H2,1-4H3
Names and Synonyms
- 1,3-Diethyl 2-Ethyl-2-Methylpropanedioate Synonym
- Propanedioic acid, 2-ethyl-2-methyl-, 1,3-diethyl ester Synonym
- Malonic acid, ethylmethyl-, diethyl ester Synonym
- Propanedioic acid, ethylmethyl-, diethyl ester Synonym
- 1,3-Diethyl 2-ethyl-2-methylpropanedioate Synonym
- Diethyl ethylmethylmalonate Synonym
- Diethyl 2-ethyl-2-methylmalonate Synonym
- Diethyl methylethylmalonate Synonym
- 2-Ethyl-2-methylmalonic acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999994 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O4/c1-5-10(4,8(11)13-6-2)9(12)14-7-3/h5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODRGILDUWDVBJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-ethyl-2-methylpropanedioate | 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 | 1.5289000000000001 | RDKit |
| 1.5289 | RDKit | |
| Molar Refractivity | 51.66400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 202.120509056 g/mol | RDKit |
| Boiling Point | 73-76 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 202.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O4.
