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Dimethyl Methylmalonate
CAS: 609-02-9 | C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
609-02-9
Molecular Formula:
C6H10O4
Molecular Weight:
146.142 g/mol
Names and Synonyms:
Dimethyl Methylmalonate
Dimethyl 2-methylpropanedioate
1,3-Dimethyl 2-methylpropanedioate
NSC 143779
Methylpropanedioic acid dimethyl ester
Methylmalonic acid dimethyl ester
Dimethyl 2-methylmalonate
Dimethyl methylmalonate
Propanedioic acid, methyl-, dimethyl ester
Malonic acid, methyl-, dimethyl ester
Propanedioic acid, 2-methyl-, 1,3-dimethyl ester
Identifiers:
SMILES:
COC(=O)C(C)C(=O)OC
InChI:
InChI=1S/C6H10O4/c1-4(5(7)9-2)6(8)10-3/h4H,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.0579088 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.031500000000000083 | RDKit |
| molecular_mass | 146.14 g/mol | Legacy Database |
| cas-boiling-point | 174 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(C(=O)OC)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O4/c1-4(5(7)9-2)6(8)10-3/h4H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LRBPFPZTIZSOGG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Dimethyl methylmalonate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.19599999999999 | RDKit |
