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3,4,5-Trimethoxyphenylacetic Acid
CAS: 951-82-6 | C11H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
951-82-6
Molecular Formula:
C11H14O5
Molecular Mass:
226.23 g/mol
Names and Synonyms:
3,4,5-Trimethoxyphenylacetic Acid
Benzeneacetic acid, 3,4,5-trimethoxy-
Acetic acid, (3,4,5-trimethoxyphenyl)-
3,4,5-Trimethoxybenzeneacetic acid
3,4,5-Trimethoxyphenylacetic acid
NSC 130961
NSC 91017
2-(3,4,5-Trimethoxyphenyl)acetic acid
Identifiers:
SMILES:
COc1cc(CC(=O)O)cc(OC)c1OC
InChI:
InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)
Key Properties
Melting Point
74 °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 | 226.23 g/mol | CAS Common Chemistry |
| 226.22799999999998 g/mol | RDKit | |
| 226.084123548 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DDSJXCGGOXKGSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxyphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| LogP | 1.3395 | RDKit |
| Molar Refractivity | 57.43780000000004 | RDKit |
