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2591-98-2

2591-98-2 structural image
Product Name: 2-(1H-indol-3-yl)acetaldehyde
Formula: C10H9NO
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Collision Cross Section 132.3 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
Kovats Retention Index 1713.2

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
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.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 159.18 g/mol
XLogP3 1.3
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 2
Exact Mass 159.068413911 g/mol
Monoisotopic Mass 159.068413911 g/mol
Topological Polar Surface Area 32.9 Ų
Heavy Atom Count 12
Formal Charge 0
Complexity 169
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

Indol-3-ylacetaldehyde is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a mouse metabolite.