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Molecule
Methyl P-Coumarate
CAS: 3943-97-3 · C10H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3943-97-3
- Molecular Formula
- C10H10O3
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
3943-97-3
SMILES
COC(=O)C=Cc1ccc(O)cc1
InChI Key
NITWSHWHQAQBAW-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3
Names and Synonyms
- Methyl P-Coumarate Synonym
- 2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester Synonym
- Cinnamic acid, p-hydroxy-, methyl ester Synonym
- Methyl p-hydroxycinnamate Synonym
- Methyl p-coumarate Synonym
- Methyl 4-hydroxycinnamate Synonym
- 4-Hydroxycinnamic acid methyl ester Synonym
- p-Hydroxycinnamic acid methyl ester Synonym
- p-Coumaric acid methyl ester Synonym
- Methyl 4-coumarate Synonym
- 3-(4-Hydroxyphenyl)-2-propenoic acid methyl ester Synonym
- NSC 154578 Synonym
- Methyl 3-(4-hydroxyphenyl)acrylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999998 g/mol | RDKit | |
| 178.187 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NITWSHWHQAQBAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C | CAS Common Chemistry |
| Name | Methyl p-coumarate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.5783999999999998 | RDKit |
| 1.5784 | RDKit | |
| Molar Refractivity | 49.156800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 178.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
External Resources
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MW = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
