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Methyl P-Coumarate
CAS: 3943-97-3 | C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3943-97-3
Molecular Formula:
C10H10O3
Molecular Mass:
178.19 g/mol
Names and Synonyms:
Methyl P-Coumarate
2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester
Cinnamic acid, p-hydroxy-, methyl ester
Methyl p-hydroxycinnamate
Methyl p-coumarate
Methyl 4-hydroxycinnamate
4-Hydroxycinnamic acid methyl ester
p-Hydroxycinnamic acid methyl ester
p-Coumaric acid methyl ester
Methyl 4-coumarate
3-(4-Hydroxyphenyl)-2-propenoic acid methyl ester
NSC 154578
Methyl 3-(4-hydroxyphenyl)acrylate
Identifiers:
SMILES:
COC(=O)C=Cc1ccc(O)cc1
InChI:
InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3
Key Properties
Melting Point
139-140 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999998 g/mol | RDKit | |
| 178.06299418 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 |
| Molar Refractivity | 49.156800000000025 | RDKit |
