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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
Names and Synonyms:
1,3-Dimethyl 2-[(4-Methoxyphenyl)Methylene]Propanedioate
Propanedioic acid, 2-[(4-methoxyphenyl)methylene]-, 1,3-dimethyl ester
Malonic acid, (p-methoxybenzylidene)-, dimethyl ester
Propanedioic acid, [(4-methoxyphenyl)methylene]-, dimethyl ester
1,3-Dimethyl 2-[(4-methoxyphenyl)methylene]propanedioate
Cyasorb UV 1988
Dimethyl (p-methoxybenzylidene)malonate
p-Methoxybenzylidenemalonic acid dimethyl ester
Dimethyl 4-methoxybenzylidenemalonate
Sanduvor PR 25
NSC 306435
[(4-Methoxyphenyl)methylene]malonic acid dimethyl ester
Hostavin PR 25
PR 25
Hostavin BRE 25
Dimethyl 2-(p-methoxybenzylidene)malonate
Chisorb 2025
Identifiers:
SMILES:
COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OC
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
Key Properties
Boiling Point
144-145 °C @ Press: 0.17 Torr
CAS Common Chemistry
Melting Point
45 °C @ Solvent: Benzene
CAS Common Chemistry
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 | 250.25 g/mol | CAS Common Chemistry |
| 250.24999999999997 g/mol | RDKit | |
| 250.084123548 g/mol | RDKit | |
| Boiling Point | 144-145 °C @ Press: 0.17 Torr | CAS Common Chemistry |
| 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 | RDKit |
