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Molecule
3-[4-(Acetyloxy)-3-Methoxyphenyl]-2-Propenoic Acid
CAS: 2596-47-6 · C12H12O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2596-47-6
- Molecular Formula
- C12H12O5
- Molecular Mass
- 236.22 g/mol
Identifiers
CAS Registry Number
2596-47-6
SMILES
COc1cc(C=CC(=O)O)ccc1OC(C)=O
InChI Key
IHKNVZISLLDMOR-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-[4-(Acetyloxy)-3-Methoxyphenyl]-2-Propenoic Acid Synonym
- 2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]- Synonym
- Cinnamic acid, 4-hydroxy-3-methoxy-, acetate Synonym
- 3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid Synonym
- 3-Methoxy-4-acetoxycinnamic acid Synonym
- Acetylferulic acid Synonym
- 4-Acetoxy-3-methoxycinnamic acid Synonym
- Ferulic acid acetate Synonym
- 4-Acetyloxy-3-methoxycinnamic acid Synonym
- 3-(4-Acetoxy-3-methoxyphenyl)-2-propenoic acid Synonym
- O-Acetylferulic acid Synonym
- NSC 16957 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.22 g/mol | CAS Common Chemistry |
| 236.22299999999998 g/mol | RDKit | |
| 236.223 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 |
| 72.83 Ų | RDKit | |
| LogP | 1.7183 | RDKit |
| Molar Refractivity | 60.97280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 236.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 236.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O5.
