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Molecule
3-Hydroxy-4-Methoxybenzeneacetic Acid
CAS: 1131-94-8 · C9H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1131-94-8
- Molecular Formula
- C9H10O4
- Molecular Mass
- 182.18 g/mol
Identifiers
CAS Registry Number
1131-94-8
SMILES
COc1ccc(CC(=O)O)cc1O
InChI Key
BWXLCOBSWMQCGP-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Hydroxy-4-Methoxybenzeneacetic Acid Systematic Name
- Benzeneacetic acid, 3-hydroxy-4-methoxy- Synonym
- 4-Methoxy-3-hydroxyphenylacetic acid Synonym
- 4-Methoxy-m-hydroxybenzenacetic acid Synonym
- 2-(3-Hydroxy-4-methoxyphenyl)acetic acid Synonym
- Acetic acid, (3-hydroxy-4-methoxyphenyl)- Synonym
- 3-Hydroxy-4-methoxybenzeneacetic acid Synonym
- Homoisovanillic acid Synonym
- Isohomovanillic acid Synonym
- 3-Hydroxy-4-methoxyphenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.18 g/mol | CAS Common Chemistry |
| 182.175 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 |
| 1.0279 | RDKit | |
| 0.98 | chempirical lib | |
| Molar Refractivity | 45.99860000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 182.0579088 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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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 = 182.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4.
