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1,3-Dimethyl 2-(Methoxymethylene)Propanedioate
CAS: 22398-14-7 | C7H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22398-14-7
Molecular Formula:
C7H10O5
Molecular Mass:
174.15 g/mol
Names and Synonyms:
1,3-Dimethyl 2-(Methoxymethylene)Propanedioate
Propanedioic acid, 2-(methoxymethylene)-, 1,3-dimethyl ester
Malonic acid, (methoxymethylene)-, dimethyl ester
Propanedioic acid, (methoxymethylene)-, dimethyl ester
1,3-Dimethyl 2-(methoxymethylene)propanedioate
Dimethyl methoxymethylenemalonate
NSC 131266
Dimethyl 2-(methoxymethylene)malonate
Dimethyl 2-(methoxymethylene)propanedioate
1,3-Dimethyl 2-(methoxymethylidene)propanedioate
Identifiers:
SMILES:
COC=C(C(=O)OC)C(=O)OC
InChI:
InChI=1S/C7H10O5/c1-10-4-5(6(8)11-2)7(9)12-3/h4H,1-3H3
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 | 174.15 g/mol | CAS Common Chemistry |
| 174.152 g/mol | RDKit | |
| 174.05282342 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(=COC)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O5/c1-10-4-5(6(8)11-2)7(9)12-3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RHFZTBSULNJWEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dimethyl 2-(methoxymethylene)propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | -0.13729999999999998 | RDKit |
| Molar Refractivity | 39.12400000000001 | RDKit |
