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Molecule
3,4,5-Trimethoxyphenylacetic Acid
CAS: 951-82-6 · C11H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 951-82-6
- Molecular Formula
- C11H14O5
- Molecular Mass
- 226.23 g/mol
Identifiers
CAS Registry Number
951-82-6
SMILES
COc1cc(CC(=O)O)cc(OC)c1OC
InChI Key
DDSJXCGGOXKGSJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 3,4,5-Trimethoxyphenylacetic Acid Systematic Name
- Benzeneacetic acid, 3,4,5-trimethoxy- Synonym
- Acetic acid, (3,4,5-trimethoxyphenyl)- Synonym
- 3,4,5-Trimethoxybenzeneacetic acid Synonym
- 3,4,5-Trimethoxyphenylacetic acid Synonym
- NSC 130961 Synonym
- NSC 91017 Synonym
- 2-(3,4,5-Trimethoxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.22799999999998 g/mol | RDKit | |
| 226.228 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 |
| 64.99 Ų | RDKit | |
| LogP | 1.3395 | RDKit |
| 1.47 | chempirical lib | |
| Molar Refractivity | 57.43780000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 226.084123548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O5.
