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4-Methoxycinnamic Acid
CAS: 830-09-1 | C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
830-09-1
Molecular Formula:
C10H10O3
Molecular Mass:
178.19 g/mol
Names and Synonyms:
4-Methoxycinnamic Acid
2-Propenoic acid, 3-(4-methoxyphenyl)-
Cinnamic acid, p-methoxy-
3-(4-Methoxyphenyl)-2-propenoic acid
p-Methoxycinnamic acid
4-Methoxycinnamic acid
O-Methyl-p-coumaric acid
3-(4-Methoxyphenyl)propenoic acid
3-(4-Methoxyphenyl)acrylic acid
4′-Methoxycinnamic acid
NSC 5303
NSC 623437
Bernel hydro
4-Methyoxycinnamic acid
Identifiers:
SMILES:
COc1ccc(C=CC(=O)O)cc1
InChI:
InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)
Key Properties
Melting Point
170-171 °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(O)C=CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AFDXODALSZRGIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C | CAS Common Chemistry |
| Name | 4-Methoxycinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.7930000000000001 | RDKit |
| Molar Refractivity | 49.663800000000016 | RDKit |
