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3-(3,4-Dimethoxyphenyl)Propionic Acid
CAS: 2107-70-2 | C11H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2107-70-2
Molecular Formula:
C11H14O4
Molecular Mass:
210.23 g/mol
Names and Synonyms:
3-(3,4-Dimethoxyphenyl)Propionic Acid
Benzenepropanoic acid, 3,4-dimethoxy-
3,4-Dimethoxyhydrocinnamic acid
3,4-Dimethoxyphenylpropionic acid
3-(3,4-Dimethoxyphenyl)propanoic acid
3,4-Dimethoxybenzenepropionic acid
3,4-Dimethoxydihydrocinnamic acid
NSC 76043
Hydrocinnamic acid, 3,4-dimethoxy-
3,4-Dimethoxybenzenepropanoic acid
3-(3,4-Dimethoxyphenyl)propionic acid
β-(3,4-Dimethoxyphenyl)propionic acid
Identifiers:
SMILES:
COc1ccc(CCC(=O)O)cc1OC
InChI:
InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
Key Properties
Melting Point
98-99 °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 |
| 210.22899999999998 g/mol | RDKit | |
| 210.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LHHKQWQTBCTDQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-99 °C | CAS Common Chemistry |
| Name | 3-(3,4-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 |
