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3-Hydroxy-4-Methoxybenzeneacetic Acid
CAS: 1131-94-8 | C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1131-94-8
Molecular Formula:
C9H10O4
Molecular Mass:
182.18 g/mol
Names and Synonyms:
3-Hydroxy-4-Methoxybenzeneacetic Acid
Benzeneacetic acid, 3-hydroxy-4-methoxy-
4-Methoxy-3-hydroxyphenylacetic acid
4-Methoxy-m-hydroxybenzenacetic acid
2-(3-Hydroxy-4-methoxyphenyl)acetic acid
Acetic acid, (3-hydroxy-4-methoxyphenyl)-
3-Hydroxy-4-methoxybenzeneacetic acid
Homoisovanillic acid
Isohomovanillic acid
3-Hydroxy-4-methoxyphenylacetic acid
Identifiers:
SMILES:
COc1ccc(CC(=O)O)cc1O
InChI:
InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)
Key Properties
Melting Point
122.5-124.5 °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 | 182.18 g/mol | CAS Common Chemistry |
| 182.175 g/mol | RDKit | |
| 182.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(OC)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BWXLCOBSWMQCGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122.5-124.5 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-4-methoxybenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.0278999999999998 | RDKit |
| Molar Refractivity | 45.99860000000002 | RDKit |
