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Molecule
Ethyl (2E)-4-Oxo-4-Phenyl-2-Butenoate
CAS: 15121-89-8 · C12H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15121-89-8
- Molecular Formula
- C12H12O3
- Molecular Mass
- 204.22 g/mol
Identifiers
CAS Registry Number
15121-89-8
SMILES
CCOC(=O)/C=C/C(=O)c1ccccc1
InChI Key
ACXLBHHUHSJENU-CMDGGOBGSA-N
InChI
InChI=1S/C12H12O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
Names and Synonyms
- Ethyl (2E)-4-Oxo-4-Phenyl-2-Butenoate Synonym
- 2-Butenoic acid, 4-oxo-4-phenyl-, ethyl ester, (2E)- Synonym
- Acrylic acid, 3-benzoyl-, ethyl ester, (E)- Synonym
- 2-Butenoic acid, 4-oxo-4-phenyl-, ethyl ester, (E)- Synonym
- Ethyl (2E)-4-oxo-4-phenyl-2-butenoate Synonym
- Ethyl β-benzoylacrylate Synonym
- Ethyl trans-β-benzoylacrylate Synonym
- Ethyl trans-benzoylacrylate Synonym
- (2E)-4-Oxo-4-phenyl-2-butenoic acid ethyl ester Synonym
- (E)-Ethyl 4-oxo-4-phenyl-2-butenoate Synonym
- Ethyl trans-3-benzoylacrylate Synonym
- (2E)-4-Oxo-4-phenyl-2-butenoic acid ethyl ester Synonym
- Ethyl (E)-4-oxo-4-phenylbut-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.22 g/mol | CAS Common Chemistry |
| 204.225 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1080 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C=CC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=ACXLBHHUHSJENU-CMDGGOBGSA-N | CAS Common Chemistry |
| Name | Ethyl (2E)-4-oxo-4-phenyl-2-butenoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.9886 | RDKit |
| Molar Refractivity | 56.54550000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 204.078644244 g/mol | RDKit |
| Boiling Point | 131-132 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 204.22 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O3.
