Products Categories
CAS No.: | 107-86-8 |
---|---|
Name: | 3-Methyl-2-butenal |
Article Data: | 237 |
Molecular Structure: | |
Formula: | C5H8O |
Molecular Weight: | 84.1179 |
Synonyms: | 3-Methyl-2-buten-1-al;2-Butenal, 3-methyl-;3,3-Dimethylacrolein;2-Methyl-2-buten-4-al;Senecialdehyde (6CI);Crotonaldehyde,3-methyl- (7CI,8CI);3-Methyl-2-butenaldehyde;3-Methylcrotonaldehyde;NSC 149164;Prenal;Senecioaldehyde;β,β-Dimethylacrolein;β,β-Dimethylacrylic aldehyde;β-Methylcrotonaldehyde; |
EINECS: | 203-527-6 |
Density: | 0.826 g/cm3 |
Melting Point: | -20 °C |
Boiling Point: | 134 °C at 760 mmHg |
Flash Point: | 33.9 °C |
Solubility: | soluble in water |
Appearance: | clear colorless to light yellow liquid |
Hazard Symbols: | Xi, Xn |
Risk Codes: | 10-22-37/38-41-43-36/37/38 |
Safety: | 26-36-37/39-16 |
Transport Information: | UN 1989 3/PG 3 |
PSA: | 17.07000 |
LogP: | 1.15150 |
The 3-Methyl-2-butenal, with the CAS registry number 107-86-8, is also known as 3,3-Dimethylacrolein. Its EINECS number is 203-527-6. This chemical's molecular formula is C5H8O and molecular weight is 84.12. What's more, its IUPAC name is 3-methylbut-2-enal. Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. It should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from oxides, air, heat and fire. The workplace should be equipped with corresponding fire equipments. The storage areas shall be equipped with emergency treatment equipments and appropriate asylum materials.
Physical properties of 3-Methyl-2-butenal are: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/BCF (pH 5.5): 3.8; (5)ACD/KOC (pH 5.5): 90.48; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 17.07 Å2; (10)Index of Refraction: 1.411; (11)Molar Refractivity: 25.3 cm3; (12)Molar Volume: 101.8 cm3; (13)Surface Tension: 23.1 dyne/cm; (14)Density: 0.826 g/cm3; (15)Flash Point: 33.9 °C; (16)Enthalpy of Vaporization: 37.15 kJ/mol; (17)Boiling Point: 134 °C at 760 mmHg; (18)Vapour Pressure: 8.25 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-methyl-but-3-en-2-ol at the ambient temperature. This reaction will need reagent pyridinium chlorochromate and solvent CH2Cl2 with the reaction time of 18 hours. The yield is about 70%.
Uses of 3-Methyl-2-butenal: it can be used to produce 1-trimethylsilyloxy-3-methylbuta-1,3-diene at the ambient temperature. It will need reagent Et3N, ZnCl2 and solvent benzene with the reaction time of 18 hours. The yield is about 81%.
When you are using this chemical, please be cautious about it as the following:
It is flammable, so you should keep it away from sources of ignition - No smoking. It is irritating to eyes, respiratory system and skin. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=CC=O)C
(2)InChI: InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
(3)InChIKey: SEPQTYODOKLVSB-UHFFFAOYSA-N