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Molecule
4-Ethoxy-3-Methoxybenzeneacetic Acid
CAS: 120-13-8 · C11H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-13-8
- Molecular Formula
- C11H14O4
- Molecular Mass
- 210.23 g/mol
Identifiers
CAS Registry Number
120-13-8
SMILES
CCOc1ccc(CC(=O)O)cc1OC
InChI Key
XVNXRPVJRCYHEW-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O4/c1-3-15-9-5-4-8(7-11(12)13)6-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13)
Names and Synonyms
- 4-Ethoxy-3-Methoxybenzeneacetic Acid Systematic Name
- Benzeneacetic acid, 4-ethoxy-3-methoxy- Synonym
- Acetic acid, (4-ethoxy-3-methoxyphenyl)- Synonym
- 4-Ethoxy-3-methoxybenzeneacetic acid Synonym
- (4-Ethoxy-3-methoxyphenyl)acetic acid Synonym
- 2-(4-Ethoxy-3-methoxyphenyl)acetic acid Synonym
- NSC 62696 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.23 g/mol | CAS Common Chemistry |
| 210.22899999999998 g/mol | RDKit | |
| 210.229 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(OCC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O4/c1-3-15-9-5-4-8(7-11(12)13)6-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XVNXRPVJRCYHEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-185 °C | CAS Common Chemistry |
| Name | 4-Ethoxy-3-methoxybenzeneacetic 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 |
| 55.76 Ų | RDKit | |
| LogP | 1.7209999999999999 | RDKit |
| 1.721 | RDKit | |
| 1.76 | chempirical lib | |
| Molar Refractivity | 55.50280000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 210.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
80
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40
20
0 ppm
| 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 = 210.23 g/mol. Edit any field — others recompute live.
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