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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 Mass:
146.14 g/mol
Names and Synonyms:
Dimethyl Methylmalonate
Propanedioic acid, 2-methyl-, 1,3-dimethyl ester
Malonic acid, methyl-, dimethyl ester
Propanedioic acid, methyl-, dimethyl ester
Dimethyl methylmalonate
Dimethyl 2-methylmalonate
Methylmalonic acid dimethyl ester
Methylpropanedioic acid dimethyl ester
NSC 143779
1,3-Dimethyl 2-methylpropanedioate
Dimethyl 2-methylpropanedioate
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
Key Properties
Boiling Point
174 °C
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 | 146.14 g/mol | CAS Common Chemistry |
| 146.142 g/mol | RDKit | |
| 146.0579088 g/mol | RDKit | |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(C(=O)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4/c1-4(5(7)9-2)6(8)10-3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRBPFPZTIZSOGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl methylmalonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | -0.031500000000000083 | RDKit |
| Molar Refractivity | 33.19599999999999 | RDKit |
