CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Pale yellow powder; Sweet vanilla aroma |
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Solubility | Sparingly soluble in water |
Collision Cross Section | 133.3 Ų [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
SAFETY INFORMATION
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
COMPUTED DESCRIPTORS
Molecular Weight | 198.17 g/mol |
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XLogP3 | -0.2 |
Hydrogen Bond Donor Count | 3 |
Hydrogen Bond Acceptor Count | 5 |
Rotatable Bond Count | 3 |
Exact Mass | 198.05282342 g/mol |
Monoisotopic Mass | 198.05282342 g/mol |
Topological Polar Surface Area | 87 Ų |
Heavy Atom Count | 14 |
Formal Charge | 0 |
Complexity | 205 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 1 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Vanillylmandelic acid is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is an aromatic ether, a 2-hydroxy monocarboxylic acid and a member of phenols. It is functionally related to a mandelic acid. It is a conjugate acid of a vanillylmandelate.