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Molecule
1,4-Diethyl 2-Methyl-3-Oxobutanedioate
CAS: 759-65-9 · C9H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 759-65-9
- Molecular Formula
- C9H14O5
- Molecular Mass
- 202.21 g/mol
Identifiers
CAS Registry Number
759-65-9
SMILES
CCOC(=O)C(=O)C(C)C(=O)OCC
InChI Key
OQOCQBJWOCRPQY-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
Names and Synonyms
- 1,4-Diethyl 2-Methyl-3-Oxobutanedioate Systematic Name
- Butanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester Synonym
- Oxalacetic acid, methyl-, diethyl ester Synonym
- Butanedioic acid, methyloxo-, diethyl ester Synonym
- 1,4-Diethyl 2-methyl-3-oxobutanedioate Synonym
- Diethyl 3-methyl-2-oxosuccinate Synonym
- Ethyl α-ethoxalylpropionate Synonym
- Diethyl 2-methyl-3-oxosuccinate Synonym
- Diethyl oxalopropionate Synonym
- Diethyl 2-oxo-3-methylsuccinate Synonym
- Diethyl 2-methyl-3-oxo-1,4-butanedioate Synonym
- Diethyl methyloxalacetate Synonym
- NSC 33946 Synonym
- 2-Methyl-3-(oxo)succinic acid diethyl ester Synonym
- Diethyl 2-methyl-3-oxobutanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.21 g/mol | CAS Common Chemistry |
| 202.20599999999993 g/mol | RDKit | |
| 202.206 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(=O)C(C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQOCQBJWOCRPQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Diethyl 2-methyl-3-oxobutanedioate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 0.31779999999999964 | RDKit |
| 0.3178 | RDKit | |
| Molar Refractivity | 47.437000000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 202.084123548 g/mol | RDKit |
| Boiling Point | 116-119 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 202.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O5.
