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2394-20-9

2394-20-9 structural image
Product Name: DL-4-HYDROXY-3-METHOXYMANDELIC ACID
Formula: C9H10O5
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Pale yellow powder; Sweet vanilla aroma
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
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.