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Molecule
Homovanillic Acid
CAS: 306-08-1 · C9H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 306-08-1
- Molecular Formula
- C9H10O4
- Molecular Mass
- 182.18 g/mol
Identifiers
CAS Registry Number
306-08-1
SMILES
COc1cc(CC(=O)O)ccc1O
InChI Key
QRMZSPFSDQBLIX-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
Names and Synonyms
- Homovanillic Acid Synonym
- Benzeneacetic acid, 4-hydroxy-3-methoxy- Synonym
- Acetic acid, (4-hydroxy-3-methoxyphenyl)- Synonym
- 4-Hydroxy-3-methoxybenzeneacetic acid Synonym
- HVA Synonym
- 3-Methoxy-4-hydroxyphenylacetic acid Synonym
- Homovanillic acid Synonym
- Vanilacetic acid Synonym
- (4-Hydroxy-3-methoxyphenyl)acetic acid Synonym
- NSC 16682 Synonym
- 3′-Methoxy-4′-hydroxyphenylacetic 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Homovanillic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143.5 °C | CAS Common Chemistry |
| Name | Homovanillic 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 | 45.998600000000025 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
9
8
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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.
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.
