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Molecule
Dimethyl Itaconate
CAS: 617-52-7 · C7H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 617-52-7
- Molecular Formula
- C7H10O4
- Molecular Mass
- 158.15 g/mol
Identifiers
CAS Registry Number
617-52-7
SMILES
C=C(CC(=O)OC)C(=O)OC
InChI Key
ZWWQRMFIZFPUAA-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
Names and Synonyms
- Dimethyl Itaconate Synonym
- Butanedioic acid, 2-methylene-, 1,4-dimethyl ester Synonym
- Succinic acid, methylene-, dimethyl ester Synonym
- Butanedioic acid, methylene-, dimethyl ester Synonym
- Itaconic acid dimethyl ester Synonym
- Dimethyl itaconate Synonym
- Methylenesuccinic acid dimethyl ester Synonym
- Dimethyl methylenesuccinate Synonym
- Methyl 4-methoxy-2-methylene-4-oxobutanoate Synonym
- Dimethyl methylenebutanedioate Synonym
- NSC 9385 Synonym
- Dimethyl 2-methylenesuccinate Synonym
- Methylenebutanedioic acid dimethyl ester Synonym
- 1,4-Dimethyl 2-methylidenebutanedioate Synonym
- 2-Methylene-succinic acid dimethyl ester Synonym
- 2-(Methylene)butanedioic dimethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.15 g/mol | CAS Common Chemistry |
| 158.15299999999996 g/mol | RDKit | |
| 158.153 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1246 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 208 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(=C)CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWWQRMFIZFPUAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | Dimethyl itaconate | 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 | 0.27869999999999995 | RDKit |
| 0.2787 | RDKit | |
| Molar Refractivity | 37.78900000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 158.0579088 g/mol | RDKit |
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.
External Resources
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Quick conversion
MW = 158.15 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O4.
