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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
Names and Synonyms:
Dimethyl Itaconate
Butanedioic acid, 2-methylene-, 1,4-dimethyl ester
Succinic acid, methylene-, dimethyl ester
Butanedioic acid, methylene-, dimethyl ester
Itaconic acid dimethyl ester
Dimethyl itaconate
Methylenesuccinic acid dimethyl ester
Dimethyl methylenesuccinate
Methyl 4-methoxy-2-methylene-4-oxobutanoate
Dimethyl methylenebutanedioate
NSC 9385
Dimethyl 2-methylenesuccinate
Methylenebutanedioic acid dimethyl ester
1,4-Dimethyl 2-methylidenebutanedioate
2-Methylene-succinic acid dimethyl ester
2-(Methylene)butanedioic dimethyl ester
Identifiers:
SMILES:
C=C(CC(=O)OC)C(=O)OC
InChI:
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
Key Properties
Boiling Point
208 °C
CAS Common Chemistry
Melting Point
38 °C
CAS Common Chemistry
Density
1.12 g/cm³
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 | 158.15 g/mol | CAS Common Chemistry |
| 158.15299999999996 g/mol | RDKit | |
| 158.0579088 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1246 g/cm3 @ Temp: 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 |
| LogP | 0.27869999999999995 | RDKit |
| Molar Refractivity | 37.78900000000001 | RDKit |
