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26643-91-4

26643-91-4 structural image
Product Name: 4-METHYL-2-PHENYL-2-PENTENAL
Formula: C12H14O
Synonyms: cocoa pentenal
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Colourless to slightly yellow liquid; Cocoa-like aroma
Solubility Soluble in oils; Insoluble in water
Density 0.980-0.986
Refractive Index 1.533-1.539

SAFETY INFORMATION

Signal word Warning
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.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P271:Use only outdoors or in a well-ventilated area.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
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 174.24 g/mol
XLogP3 2.9
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 3
Exact Mass 174.104465066 g/mol
Monoisotopic Mass 174.104465066 g/mol
Topological Polar Surface Area 17.1 Ų
Heavy Atom Count 13
Formal Charge 0
Complexity 185
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 1
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

4-Methyl-2-phenylpent-2-enal is a natural product found in Theobroma cacao with data available.