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Molecule
(3,4-Dimethoxyphenyl)Acetic Acid
CAS: 93-40-3 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-40-3
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
93-40-3
SMILES
COc1ccc(CC(=O)O)cc1OC
InChI Key
WUAXWQRULBZETB-UHFFFAOYSA-N
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)
Names and Synonyms
- (3,4-Dimethoxyphenyl)Acetic Acid Synonym
- Benzeneacetic acid, 3,4-dimethoxy- Synonym
- Acetic acid, (3,4-dimethoxyphenyl)- Synonym
- 3,4-Dimethoxybenzeneacetic acid Synonym
- Homoveratric acid Synonym
- (3,4-Dimethoxyphenyl)acetic acid Synonym
- NSC 2753 Synonym
- NSC 27897 Synonym
- 2-(3,4-Dimethoxyphenyl)acetate Synonym
- 2-(3,4-Dimethoxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.202 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 |
| 55.76 Ų | RDKit | |
| LogP | 1.3309 | RDKit |
| 1.37 | chempirical lib | |
| Molar Refractivity | 50.885800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
External Resources
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MW = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
