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Molecule
Ethyl 3-(4-Methylphenyl)-2-Propenoate
CAS: 20511-20-0 · C12H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20511-20-0
- Molecular Formula
- C12H14O2
- Molecular Mass
- 190.24 g/mol
Identifiers
CAS Registry Number
20511-20-0
SMILES
CCOC(=O)C=Cc1ccc(C)cc1
InChI Key
IMKVSWPEZCELRM-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3
Names and Synonyms
- Ethyl 3-(4-Methylphenyl)-2-Propenoate Synonym
- 2-Propenoic acid, 3-(4-methylphenyl)-, ethyl ester Synonym
- Cinnamic acid, p-methyl-, ethyl ester Synonym
- Ethyl 3-(4-methylphenyl)-2-propenoate Synonym
- Ethyl p-methylcinnamate Synonym
- 4-Methylcinnamic acid ethyl ester Synonym
- Ethyl 4-methylcinnamate Synonym
- NSC 338436 Synonym
- Ethyl 3-(p-tolyl)acrylate Synonym
- Ethyl 3-(4-methylphenyl)propenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.242 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=CC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IMKVSWPEZCELRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-(4-methylphenyl)-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.571320000000001 | RDKit |
| 2.5713 | RDKit | |
| 2.37 | chempirical lib | |
| Molar Refractivity | 56.84600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 190.099379688 g/mol | RDKit |
| Boiling Point | 142 °C @ 1 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 = 190.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O2.
