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Molecule
Propanedioic Acid, 2-(2-Methoxyphenoxy)-, 1,3-Dimethyl Ester
CAS: 150726-89-9 · C12H14O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150726-89-9
- Molecular Formula
- C12H14O6
- Molecular Mass
- 254.24 g/mol
Identifiers
CAS Registry Number
150726-89-9
SMILES
COC(=O)C(Oc1ccccc1OC)C(=O)OC
InChI Key
SBUXKADXTZOBJV-UHFFFAOYSA-N
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
Names and Synonyms
- Propanedioic Acid, 2-(2-Methoxyphenoxy)-, 1,3-Dimethyl Ester Systematic Name
- Propanedioic acid, 2-(2-methoxyphenoxy)-, 1,3-dimethyl ester Synonym
- Propanedioic acid, (2-methoxyphenoxy)-, dimethyl ester Synonym
- Dimethyl 2-(2-methoxyphenoxy)malonate Synonym
- Dimethyl 2-methoxyphenoxymalonate Synonym
- Dimethyl (o-methoxyphenoxy)malonate Synonym
- 1,3-Dimethyl 2-(2-methoxyphenoxy)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.24 g/mol | CAS Common Chemistry |
| 254.23799999999997 g/mol | RDKit | |
| 254.238 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 |
| 0.7886 | RDKit | |
| Molar Refractivity | 61.442000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 254.079038168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 254.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O6.
