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Molecule
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
Identifiers
CAS Registry Number
609-08-5
SMILES
CCOC(=O)C(C)C(=O)OCC
InChI Key
UPQZOUHVTJNGFK-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3
Names and Synonyms
- Diethyl Methylmalonate Common Name
- Propanedioic acid, 2-methyl-, 1,3-diethyl ester Synonym
- Diethyl methylmalonate Synonym
- Methylmalonic acid diethyl ester Synonym
- Diethyl 2-methylmalonate Synonym
- Diethyl α-methylmalonate Synonym
- 2-Methylmalonic acid diethyl ester Synonym
- NSC 8700 Synonym
- Diethyl methylpropanedioate Synonym
- 1,3-Diethyl 2-methylpropanedioate Synonym
- Malonic acid, methyl-, diethyl ester Synonym
- Propanedioic acid, methyl-, diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.19599999999997 g/mol | RDKit | |
| 174.196 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0190 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 0.7487 | RDKit |
| Molar Refractivity | 42.430000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 174.089208928 g/mol | RDKit |
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 |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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Quick conversion
MW = 174.20 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4.
