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Molecule
1,3-Dimethyl 2-Ethylpropanedioate
CAS: 26717-67-9 · C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26717-67-9
- Molecular Formula
- C7H12O4
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
26717-67-9
SMILES
CCC(C(=O)OC)C(=O)OC
InChI Key
XGRMVENQJLQMLT-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-4-5(6(8)10-2)7(9)11-3/h5H,4H2,1-3H3
Names and Synonyms
- 1,3-Dimethyl 2-Ethylpropanedioate Synonym
- Propanedioic acid, 2-ethyl-, 1,3-dimethyl ester Synonym
- Malonic acid, ethyl-, dimethyl ester Synonym
- Propanedioic acid, ethyl-, dimethyl ester Synonym
- 1,3-Dimethyl 2-ethylpropanedioate Synonym
- Dimethyl ethylmalonate Synonym
- Dimethyl 2-ethylmalonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.169 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.104 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 178-179 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(C(=O)OC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-4-5(6(8)10-2)7(9)11-3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XGRMVENQJLQMLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dimethyl 2-ethylpropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.35860000000000003 | RDKit |
| 0.3586 | RDKit | |
| Molar Refractivity | 37.813 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 160.073558864 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
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 160.17 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
