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Propanedioic Acid, 2-(2-Methoxyphenoxy)-, 1,3-Dimethyl Ester
CAS: 150726-89-9 | C12H14O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150726-89-9
Molecular Formula:
C12H14O6
Molecular Mass:
254.24 g/mol
Names and Synonyms:
Propanedioic Acid, 2-(2-Methoxyphenoxy)-, 1,3-Dimethyl Ester
Propanedioic acid, 2-(2-methoxyphenoxy)-, 1,3-dimethyl ester
Propanedioic acid, (2-methoxyphenoxy)-, dimethyl ester
Dimethyl 2-(2-methoxyphenoxy)malonate
Dimethyl 2-methoxyphenoxymalonate
Dimethyl (o-methoxyphenoxy)malonate
1,3-Dimethyl 2-(2-methoxyphenoxy)propanedioate
Identifiers:
SMILES:
COC(=O)C(Oc1ccccc1OC)C(=O)OC
InChI:
InChI=1S/C12H14O6/c1-15-8-6-4-5-7-9(8)18-10(11(13)16-2)12(14)17-3/h4-7,10H,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 | 254.24 g/mol | CAS Common Chemistry |
| 254.23799999999997 g/mol | RDKit | |
| 254.079038168 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(OC=1C=CC=CC1OC)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O6/c1-15-8-6-4-5-7-9(8)18-10(11(13)16-2)12(14)17-3/h4-7,10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SBUXKADXTZOBJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanedioic acid, 2-(2-methoxyphenoxy)-, 1,3-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 0.7885999999999997 | RDKit |
| Molar Refractivity | 61.442000000000036 | RDKit |
