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107-86-8

107-86-8 structural image
Product Name: 3-Methyl-2-butenal
Formula: C5H8O
Synonyms: 3,3-Dimethylacrolein;3,3-Dimethylacrylaldehyde;3-Methylcrotonaldehyde;Prenal;Senecialdehyde
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Colorless to yellow liquid with a pungent odor; [ICSC] Colorless liquid; [Alfa Aesar MSDS]
Boiling Point 134 °C
Melting Point -20 °C
Flash Point 37 °C
Solubility slightly
Density 0.9 g/cm³
Vapor Density Relative vapor density (air = 1): 2.9
Vapor Pressure 5.6 [mmHg]
LogP 0.53
Autoignition Temperature 145 °C
Refractive Index 1.458-1.464
Kovats Retention Index 748.4 748.4 737 753 755
Chemical Classes Other Classes -> Aldehydes

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Flame
Flammables
GHS02

Corrosion
Corrosives
GHS05

Skull and Crossbones
Acute Toxicity
GHS06
GHS Hazard Statements H226:Flammable liquids
H302:Acute toxicity,oral
H314:Skin corrosion/irritation
H317:Sensitisation, Skin
H331:Acute toxicity,inhalation
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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 84.12 g/mol
XLogP3 1.2
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 1
Exact Mass 84.057514874 g/mol
Monoisotopic Mass 84.057514874 g/mol
Topological Polar Surface Area 17.1 Ų
Heavy Atom Count 6
Formal Charge 0
Complexity 68
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

3-methylbut-2-enal is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has a role as a metabolite. It is functionally related to a 3-methylbut-2-enoic acid.