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3-[4-(Acetyloxy)-3-Methoxyphenyl]-2-Propenoic Acid
CAS: 2596-47-6 | C12H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2596-47-6
Molecular Formula:
C12H12O5
Molecular Mass:
236.22 g/mol
Names and Synonyms:
3-[4-(Acetyloxy)-3-Methoxyphenyl]-2-Propenoic Acid
2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-
Cinnamic acid, 4-hydroxy-3-methoxy-, acetate
3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid
3-Methoxy-4-acetoxycinnamic acid
Acetylferulic acid
4-Acetoxy-3-methoxycinnamic acid
Ferulic acid acetate
4-Acetyloxy-3-methoxycinnamic acid
3-(4-Acetoxy-3-methoxyphenyl)-2-propenoic acid
O-Acetylferulic acid
NSC 16957
Identifiers:
SMILES:
COc1cc(C=CC(=O)O)ccc1OC(C)=O
InChI:
InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)
Key Properties
Melting Point
196-198 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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=CC1=CC=C(OC(=O)C)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=IHKNVZISLLDMOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-198 °C | CAS Common Chemistry |
| Name | 3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| LogP | 1.7183 | RDKit |
| Molar Refractivity | 60.97280000000002 | RDKit |
