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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
Names and Synonyms:
Ethyl (2E)-4-Oxo-4-Phenyl-2-Butenoate
2-Butenoic acid, 4-oxo-4-phenyl-, ethyl ester, (2E)-
Acrylic acid, 3-benzoyl-, ethyl ester, (E)-
2-Butenoic acid, 4-oxo-4-phenyl-, ethyl ester, (E)-
Ethyl (2E)-4-oxo-4-phenyl-2-butenoate
Ethyl β-benzoylacrylate
Ethyl trans-β-benzoylacrylate
Ethyl trans-benzoylacrylate
(2E)-4-Oxo-4-phenyl-2-butenoic acid ethyl ester
(E)-Ethyl 4-oxo-4-phenyl-2-butenoate
Ethyl trans-3-benzoylacrylate
(2E)-4-Oxo-4-phenyl-2-butenoic acid ethyl ester
Ethyl (E)-4-oxo-4-phenylbut-2-enoate
Identifiers:
SMILES:
CCOC(=O)/C=C/C(=O)c1ccccc1
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+
Key Properties
Boiling Point
131-132 °C @ Press: 1.5 Torr
CAS Common Chemistry
Density
1.11 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 204.22 g/mol | CAS Common Chemistry |
| 204.225 g/mol | RDKit | |
| 204.078644244 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1080 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 131-132 °C @ Press: 1.5 Torr | 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 |
| LogP | 1.9886 | RDKit |
| Molar Refractivity | 56.54550000000003 | RDKit |
