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1,3-Dimethyl 2-Methoxypropanedioate
CAS: 5018-30-4 | C6H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5018-30-4
Molecular Formula:
C6H10O5
Molecular Mass:
162.14 g/mol
Names and Synonyms:
1,3-Dimethyl 2-Methoxypropanedioate
Propanedioic acid, 2-methoxy-, 1,3-dimethyl ester
Malonic acid, methoxy-, dimethyl ester
Propanedioic acid, methoxy-, dimethyl ester
1,3-Dimethyl 2-methoxypropanedioate
Dimethyl methoxymalonate
Dimethyl 2-methoxymalonate
2-Methoxy-malonic acid dimethyl ester
Identifiers:
SMILES:
COC(=O)C(OC)C(=O)OC
InChI:
InChI=1S/C6H10O5/c1-9-4(5(7)10-2)6(8)11-3/h4H,1-3H3
Key Properties
Boiling Point
103-104 °C @ Press: 11 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 | 162.14 g/mol | CAS Common Chemistry |
| 162.141 g/mol | RDKit | |
| 162.05282342 g/mol | RDKit | |
| Boiling Point | 103-104 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(OC)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O5/c1-9-4(5(7)10-2)6(8)11-3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORXJMBXYSGGCHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dimethyl 2-methoxypropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83 Ų | RDKit |
| LogP | -0.6526000000000003 | RDKit |
| Molar Refractivity | 34.82899999999999 | RDKit |
