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Molecule
1,3-Dimethyl 2-Methoxypropanedioate
CAS: 5018-30-4 · C6H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5018-30-4
- Molecular Formula
- C6H10O5
- Molecular Mass
- 162.14 g/mol
Identifiers
CAS Registry Number
5018-30-4
SMILES
COC(=O)C(OC)C(=O)OC
InChI Key
ORXJMBXYSGGCHG-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O5/c1-9-4(5(7)10-2)6(8)11-3/h4H,1-3H3
Names and Synonyms
- 1,3-Dimethyl 2-Methoxypropanedioate Synonym
- Propanedioic acid, 2-methoxy-, 1,3-dimethyl ester Synonym
- Malonic acid, methoxy-, dimethyl ester Synonym
- Propanedioic acid, methoxy-, dimethyl ester Synonym
- 1,3-Dimethyl 2-methoxypropanedioate Synonym
- Dimethyl methoxymalonate Synonym
- Dimethyl 2-methoxymalonate Synonym
- 2-Methoxy-malonic acid dimethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.141 g/mol | RDKit | |
| 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 |
| -0.6526 | RDKit | |
| Molar Refractivity | 34.82899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 162.05282342 g/mol | RDKit |
| Boiling Point | 103-104 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 162.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O5.
