Back to Search
Molecule
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
Identifiers
CAS Registry Number
22398-14-7
SMILES
COC=C(C(=O)OC)C(=O)OC
InChI Key
RHFZTBSULNJWEI-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O5/c1-10-4-5(6(8)11-2)7(9)12-3/h4H,1-3H3
Names and Synonyms
- 1,3-Dimethyl 2-(Methoxymethylene)Propanedioate Systematic Name
- Propanedioic acid, 2-(methoxymethylene)-, 1,3-dimethyl ester Synonym
- Malonic acid, (methoxymethylene)-, dimethyl ester Synonym
- Propanedioic acid, (methoxymethylene)-, dimethyl ester Synonym
- 1,3-Dimethyl 2-(methoxymethylene)propanedioate Synonym
- Dimethyl methoxymethylenemalonate Synonym
- NSC 131266 Synonym
- Dimethyl 2-(methoxymethylene)malonate Synonym
- Dimethyl 2-(methoxymethylene)propanedioate Synonym
- 1,3-Dimethyl 2-(methoxymethylidene)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.15 g/mol | CAS Common Chemistry |
| 174.152 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 |
| -0.1373 | RDKit | |
| Molar Refractivity | 39.12400000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 174.05282342 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
Convert
Quick conversion
MW = 174.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O5.
