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Diethyl Methylmalonate
CAS: 609-08-5 | C8H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
609-08-5
Molecular Formula:
C8H14O4
Molecular Mass:
174.20 g/mol
Names and Synonyms:
Diethyl Methylmalonate
Propanedioic acid, 2-methyl-, 1,3-diethyl ester
Diethyl methylmalonate
Methylmalonic acid diethyl ester
Diethyl 2-methylmalonate
Diethyl α-methylmalonate
2-Methylmalonic acid diethyl ester
NSC 8700
Diethyl methylpropanedioate
1,3-Diethyl 2-methylpropanedioate
Malonic acid, methyl-, diethyl ester
Propanedioic acid, methyl-, diethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C)C(=O)OCC
InChI:
InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
201 °C
CAS Common Chemistry
Density
1.02 g/cm³
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 | 174.20 g/mol | CAS Common Chemistry |
| 174.19599999999997 g/mol | RDKit | |
| 174.089208928 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0190 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 201 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPQZOUHVTJNGFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl methylmalonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 0.7487 | RDKit |
| Molar Refractivity | 42.430000000000014 | RDKit |
