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.