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Homovanillic Acid
CAS: 306-08-1 | C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
306-08-1
Molecular Formula:
C9H10O4
Molecular Mass:
182.18 g/mol
Names and Synonyms:
Homovanillic Acid
Benzeneacetic acid, 4-hydroxy-3-methoxy-
Acetic acid, (4-hydroxy-3-methoxyphenyl)-
4-Hydroxy-3-methoxybenzeneacetic acid
HVA
3-Methoxy-4-hydroxyphenylacetic acid
Homovanillic acid
Vanilacetic acid
(4-Hydroxy-3-methoxyphenyl)acetic acid
NSC 16682
3′-Methoxy-4′-hydroxyphenylacetic acid
Identifiers:
SMILES:
COc1cc(CC(=O)O)ccc1O
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)
Key Properties
Melting Point
143.5 °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 | |
| 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 |
| Molar Refractivity | 45.998600000000025 | RDKit |
