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(3,4-Dimethoxyphenyl)Acetic Acid
CAS: 93-40-3 | C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-40-3
Molecular Formula:
C10H12O4
Molecular Mass:
196.20 g/mol
Names and Synonyms:
(3,4-Dimethoxyphenyl)Acetic Acid
Benzeneacetic acid, 3,4-dimethoxy-
Acetic acid, (3,4-dimethoxyphenyl)-
3,4-Dimethoxybenzeneacetic acid
Homoveratric acid
(3,4-Dimethoxyphenyl)acetic acid
NSC 2753
NSC 27897
2-(3,4-Dimethoxyphenyl)acetate
2-(3,4-Dimethoxyphenyl)acetic acid
Identifiers:
SMILES:
COc1ccc(CC(=O)O)cc1OC
InChI:
InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
Key Properties
Melting Point
98 °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 | 196.20 g/mol | CAS Common Chemistry |
| 196.202 g/mol | RDKit | |
| 196.073558864 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WUAXWQRULBZETB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | (3,4-Dimethoxyphenyl)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.3309 | RDKit |
| Molar Refractivity | 50.885800000000025 | RDKit |
