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Molecule
Methyl 3-(4-Formylphenyl)-2-Propenoate
CAS: 7560-50-1 · C11H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7560-50-1
- Molecular Formula
- C11H10O3
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
7560-50-1
SMILES
COC(=O)C=Cc1ccc(C=O)cc1
InChI Key
KVXMLLMZXPRPNG-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O3/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-8H,1H3
Names and Synonyms
- Methyl 3-(4-Formylphenyl)-2-Propenoate Common Name
- 2-Propenoic acid, 3-(4-formylphenyl)-, methyl ester Synonym
- Cinnamic acid, p-formyl-, methyl ester Synonym
- Methyl 3-(4-formylphenyl)-2-propenoate Synonym
- Methyl p-formylcinnamate Synonym
- Methyl 4-formylcinnamate Synonym
- 3-(4-Formylphenyl)acrylic acid methyl ester Synonym
- Methyl 3-(4-formylphenyl)acrylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.19799999999998 g/mol | RDKit | |
| 190.198 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=CC(=O)OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O3/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVXMLLMZXPRPNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-81 °C | CAS Common Chemistry |
| Name | Methyl 3-(4-formylphenyl)-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.6853 | RDKit |
| Molar Refractivity | 52.87950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 190.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 190.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O3.
