CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | White solid; [Merck Index] White to pale brown crystalline powder; [Alfa Aesar MSDS] |
|---|---|
| Melting Point | 138 - 140 °C |
| Solubility | 17 mg/mL |
| Vapor Pressure | 0.00000823 [mmHg] |
| LogP | 0.33 |
| Collision Cross Section | 134.15 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Kovats Retention Index | 1633 1659 1685 1657 |
| Chemical Classes | Biological Agents -> Other Biomolecules |
COMPUTED DESCRIPTORS
| Molecular Weight | 182.17 g/mol |
|---|---|
| XLogP3 | 0.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 182.05790880 g/mol |
| Monoisotopic Mass | 182.05790880 g/mol |
| Topological Polar Surface Area | 66.8 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 181 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Homovanillic acid is a monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite. It has a role as a human metabolite and a mouse metabolite. It is a member of guaiacols and a monocarboxylic acid. It is functionally related to a (3,4-dihydroxyphenyl)acetic acid. It is a conjugate acid of a homovanillate.