107-86-8
Product Name:
3-Methyl-2-butenal
Formula:
C5H8O
Synonyms:
3,3-Dimethylacrolein;3,3-Dimethylacrylaldehyde;3-Methylcrotonaldehyde;Prenal;Senecialdehyde
Inquiry
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.