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3-[2-(Acetyloxy)Phenyl]-2-Propenoic Acid
CAS: 55620-18-3 | C11H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55620-18-3
Molecular Formula:
C11H10O4
Molecular Mass:
206.20 g/mol
Names and Synonyms:
3-[2-(Acetyloxy)Phenyl]-2-Propenoic Acid
2-Propenoic acid, 3-[2-(acetyloxy)phenyl]-
Cinnamic acid, o-hydroxy-, acetate
3-[2-(Acetyloxy)phenyl]-2-propenoic acid
O-Acetyl-o-coumaric acid
Tylmarin
NSC 98725
2′-Acetoxycinnamic acid
2-Acetoxycinnamic acid
Identifiers:
SMILES:
CC(=O)Oc1ccccc1C=CC(=O)O
InChI:
InChI=1S/C11H10O4/c1-8(12)15-10-5-3-2-4-9(10)6-7-11(13)14/h2-7H,1H3,(H,13,14)
Key Properties
Melting Point
152-153 °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 | 206.20 g/mol | CAS Common Chemistry |
| 206.19699999999997 g/mol | RDKit | |
| 206.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C=CC=CC1OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O4/c1-8(12)15-10-5-3-2-4-9(10)6-7-11(13)14/h2-7H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=UXOWQQCLBQBRMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-153 °C | CAS Common Chemistry |
| Name | 3-[2-(Acetyloxy)phenyl]-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 1.7097 | RDKit |
| Molar Refractivity | 54.420800000000014 | RDKit |
