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| CAS No.: | 1115-11-3 |
|---|---|
| Name: | Tiglic aldehyde |
| Article Data: | 2 |
| Molecular Structure: | |
|
|
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| Formula: | C5H8O |
| Molecular Weight: | 84.1179 |
| Synonyms: | Crotonaldehyde,2-methyl- (8CI);2,3-Dimethylacrolein;2-Methyl-2-buten-1-al;2-Methyl-2-butenal;2-Methylcrotonaldehyde;a,b-Dimethylacrolein;a-Methylcrotonaldehyde; |
| EINECS: | 207-833-0 |
| Density: | 0.826 g/cm3 |
| Melting Point: | -101.15°C (estimate) |
| Boiling Point: | 117.9 °C at 760 mmHg |
| Flash Point: | 18.3 °C |
| Hazard Symbols: |
 F Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36 |
| Transport Information: | UN 1989 |
| PSA: | 17.07000 |
| LogP: | 1.15150 |
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Specification
The Tiglic aldehyde, with the cas registry number 1115-11-3, has the systematic name of (2E)-2-methylbut-2-enal. And the molecular formula of the chemical is C5H8O.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.8; (6)ACD/BCF (pH 7.4): 3.8; (7)ACD/KOC (pH 5.5): 90.48; (8)ACD/KOC (pH 7.4): 90.48; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 25.3 cm3; (15)Molar Volume: 101.8 cm3; (16)Polarizability: 10.02×10-24cm3; (17)Surface Tension: 23.1 dyne/cm; (18)Density: 0.826 g/cm3; (19)Flash Point: 18.3 °C; (20)Enthalpy of Vaporization: 35.61 kJ/mol; (21)Boiling Point: 117.9 °C at 760 mmHg; (22)Vapour Pressure: 17.1 mmHg at 25°C.
Uses of Tiglic aldehyde: It can react with chloro-trimethyl-silane to produce 2-methyl-1-(trimethylsiloxy)butadiene. This reaction will need reagent Et3N and ZnCl2, and the menstruum benzene. The reaction time is 18 hours with temperature of 35°C, and the yield is about 69%.
You should be cautious while dealing with this chemical. It is a kind of flammable chemical, and it irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/C(=C/C)C
(2)InChI: InChI=1/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
(3)InChIKey: ACWQBUSCFPJUPN-HWKANZROBA