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1,4-Diethyl 2-Methyl-3-Oxobutanedioate
CAS: 759-65-9 | C9H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
759-65-9
Molecular Formula:
C9H14O5
Molecular Mass:
202.21 g/mol
Names and Synonyms:
1,4-Diethyl 2-Methyl-3-Oxobutanedioate
Butanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester
Oxalacetic acid, methyl-, diethyl ester
Butanedioic acid, methyloxo-, diethyl ester
1,4-Diethyl 2-methyl-3-oxobutanedioate
Diethyl 3-methyl-2-oxosuccinate
Ethyl α-ethoxalylpropionate
Diethyl 2-methyl-3-oxosuccinate
Diethyl oxalopropionate
Diethyl 2-oxo-3-methylsuccinate
Diethyl 2-methyl-3-oxo-1,4-butanedioate
Diethyl methyloxalacetate
NSC 33946
2-Methyl-3-(oxo)succinic acid diethyl ester
Diethyl 2-methyl-3-oxobutanedioate
Identifiers:
SMILES:
CCOC(=O)C(=O)C(C)C(=O)OCC
InChI:
InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
116-119 °C @ Press: 12 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.21 g/mol | CAS Common Chemistry |
| 202.20599999999993 g/mol | RDKit | |
| 202.084123548 g/mol | RDKit | |
| Boiling Point | 116-119 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 47.437000000000026 | RDKit |
