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3-Ethoxy-4-Hydroxybenzeneacetic Acid
CAS: 80018-50-4 | C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80018-50-4
Molecular Formula:
C10H12O4
Molecular Mass:
196.20 g/mol
Names and Synonyms:
3-Ethoxy-4-Hydroxybenzeneacetic Acid
Benzeneacetic acid, 3-ethoxy-4-hydroxy-
3-Ethoxy-4-hydroxybenzeneacetic acid
3-Ethoxy-4-hydroxyphenylacetic acid
2-(3-Ethoxy-4-hydroxyphenyl)acetic acid
Identifiers:
SMILES:
CCOc1cc(CC(=O)O)ccc1O
InChI:
InChI=1S/C10H12O4/c1-2-14-9-5-7(6-10(12)13)3-4-8(9)11/h3-5,11H,2,6H2,1H3,(H,12,13)
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(O)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-2-14-9-5-7(6-10(12)13)3-4-8(9)11/h3-5,11H,2,6H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QVXSHYZATYQYGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethoxy-4-hydroxybenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.418 | RDKit |
| Molar Refractivity | 50.61560000000002 | RDKit |
