Back to Search
3-(2,5-Dimethoxyphenyl)Propionic Acid
CAS: 10538-49-5 | C11H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10538-49-5
Molecular Formula:
C11H14O4
Molecular Mass:
210.23 g/mol
Names and Synonyms:
3-(2,5-Dimethoxyphenyl)Propionic Acid
Benzenepropanoic acid, 2,5-dimethoxy-
Hydrocinnamic acid, 2,5-dimethoxy-
2,5-Dimethoxybenzenepropanoic acid
2,5-Dimethoxyhydrocinnamic acid
3-(2,5-Dimethoxyphenyl)propionic acid
2,5-Dimethoxydihydrocinnamic acid
3-(2,5-Dimethoxyphenyl)propanoic acid
Identifiers:
SMILES:
COc1ccc(OC)c(CCC(=O)O)c1
InChI:
InChI=1S/C11H14O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13)
Key Properties
Melting Point
65.5 °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 | 210.23 g/mol | CAS Common Chemistry |
| 210.22899999999996 g/mol | RDKit | |
| 210.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1=CC(OC)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JENQUCZZZGYHRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.5 °C | CAS Common Chemistry |
| Name | 3-(2,5-Dimethoxyphenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.7209999999999999 | RDKit |
| Molar Refractivity | 55.50280000000003 | RDKit |
