Back to Search
(2E)-4-(3,4-Dimethoxyphenyl)-4-Oxo-2-Butenoic Acid
CAS: 80937-23-1 | C12H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80937-23-1
Molecular Formula:
C12H12O5
Molecular Mass:
236.22 g/mol
Names and Synonyms:
(2E)-4-(3,4-Dimethoxyphenyl)-4-Oxo-2-Butenoic Acid
2-Butenoic acid, 4-(3,4-dimethoxyphenyl)-4-oxo-, (2E)-
2-Butenoic acid, 4-(3,4-dimethoxyphenyl)-4-oxo-, (E)-
(2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid
trans-β-(m,p-Dimethoxybenzoyl)acrylic acid
Identifiers:
SMILES:
COc1ccc(C(=O)/C=C/C(=O)O)cc1OC
InChI:
InChI=1S/C12H12O5/c1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15/h3-7H,1-2H3,(H,14,15)/b6-4+
Key Properties
Melting Point
181 °C
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 | 236.22 g/mol | CAS Common Chemistry |
| 236.22299999999998 g/mol | RDKit | |
| 236.068473484 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)C1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O5/c1-16-10-5-3-8(7-11(10)17-2)9(13)4-6-12(14)15/h3-7H,1-2H3,(H,14,15)/b6-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=QUWWWXPLUJFEHM-GQCTYLIASA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | (2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| LogP | 1.5272999999999999 | RDKit |
| Molar Refractivity | 60.65230000000002 | RDKit |
