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Molecule
3-[4-(Acetyloxy)Phenyl]-2-Propenoic Acid
CAS: 15486-19-8 · C11H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15486-19-8
- Molecular Formula
- C11H10O4
- Molecular Mass
- 206.20 g/mol
Identifiers
CAS Registry Number
15486-19-8
SMILES
CC(=O)Oc1ccc(C=CC(=O)O)cc1
InChI Key
BYHBHNKBISXCEP-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)
Names and Synonyms
- 3-[4-(Acetyloxy)Phenyl]-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 3-[4-(acetyloxy)phenyl]- Synonym
- Cinnamic acid, p-hydroxy-, acetate Synonym
- 3-[4-(Acetyloxy)phenyl]-2-propenoic acid Synonym
- p-Acetoxycinnamic acid Synonym
- 4-Acetoxycinnamic acid Synonym
- 3-(4-Acetoxyphenyl)-2-propenoic acid Synonym
- NSC 40967 Synonym
- 3-(4-Acetoxyphenyl)acrylic acid Synonym
- 4-Acetyloxycinnamic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.20 g/mol | CAS Common Chemistry |
| 206.197 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(OC(=O)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BYHBHNKBISXCEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205.5-206 °C | CAS Common Chemistry |
| Name | 3-[4-(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 |
| 63.6 Ų | RDKit | |
| LogP | 1.7097 | RDKit |
| Molar Refractivity | 54.42080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 206.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
External Resources
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MW = 206.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O4.
