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Molecule
1,3-Dimethyl 2-[(4-Methoxyphenyl)Methylene]Propanedioate
CAS: 7443-25-6 · C13H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7443-25-6
- Molecular Formula
- C13H14O5
- Molecular Mass
- 250.25 g/mol
Identifiers
CAS Registry Number
7443-25-6
SMILES
COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OC
InChI Key
JMFYZMAVUHNCPW-UHFFFAOYSA-N
InChI
InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3
Names and Synonyms
- 1,3-Dimethyl 2-[(4-Methoxyphenyl)Methylene]Propanedioate Systematic Name
- Propanedioic acid, 2-[(4-methoxyphenyl)methylene]-, 1,3-dimethyl ester Synonym
- Malonic acid, (p-methoxybenzylidene)-, dimethyl ester Synonym
- Propanedioic acid, [(4-methoxyphenyl)methylene]-, dimethyl ester Synonym
- 1,3-Dimethyl 2-[(4-methoxyphenyl)methylene]propanedioate Synonym
- Cyasorb UV 1988 Synonym
- Dimethyl (p-methoxybenzylidene)malonate Synonym
- p-Methoxybenzylidenemalonic acid dimethyl ester Synonym
- Dimethyl 4-methoxybenzylidenemalonate Synonym
- Sanduvor PR 25 Synonym
- NSC 306435 Synonym
- [(4-Methoxyphenyl)methylene]malonic acid dimethyl ester Synonym
- Hostavin PR 25 Synonym
- PR 25 Synonym
- Hostavin BRE 25 Synonym
- Dimethyl 2-(p-methoxybenzylidene)malonate Synonym
- Chisorb 2025 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.25 g/mol | CAS Common Chemistry |
| 250.24999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(=CC1=CC=C(OC)C=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMFYZMAVUHNCPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 1,3-Dimethyl 2-[(4-methoxyphenyl)methylene]propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.83 Ų | RDKit |
| LogP | 1.4246 | RDKit |
| Molar Refractivity | 65.00300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 250.084123548 g/mol | RDKit |
| Boiling Point | 144-145 °C @ 0.17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
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MW = 250.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14O5.
