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1-Butene,2,3,3-trimethyl-

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Name

1-Butene,2,3,3-trimethyl-

EINECS 209-845-1
CAS No. 594-56-9 Density 0.706 g/cm3
Solubility Melting Point
Formula C7H14 Boiling Point 79.3 °C at 760 mmHg
Molecular Weight 98.19 Flash Point 1 °F
Transport Information UN 3295 Appearance clear colourless liquid
Safety 16-26-36/37/39 Risk Codes 11-36/37/38
Molecular Structure Molecular Structure of 594-56-9 (1-Butene,2,3,3-trimethyl-) Hazard Symbols FlammableF, IrritantXi
Synonyms

1-Methyl-1-tert-butylethene;1-Methyl-1-tert-butylethylene;1-tert-Butyl-1-methylethylene;2,2,3-Trimethylbutene;2,3,3-Trimethyl-1-butene;2,3,3-Trimethylbutene;2-tert-Butylpropene;NSC 73922;Triptene;

 

1-Butene,2,3,3-trimethyl- Specification

The 1-Butene, 2, 3, 3-trimethyl-, with the CAS registry number of 594-56-9, is also known as 1-Methyl-1-tert-butylethylene. It belongs to the product categories of Acyclic; Alkenes; Organic Building Blocks. Its EINECS registry number is 209-845-1. This chemical's molecular formula is C7H14 and molecular weight is 98.19. What's more, its IUPAC name is 2, 3, 3-Trimethylbut-1-ene.

Physical properties about 1-Butene, 2, 3, 3-trimethyl- are: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 332.04; (6)ACD/BCF (pH 7.4): 332.04; (7)ACD/KOC (pH 5.5): 2219.6; (8)ACD/KOC (pH 7.4): 2219.6; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.404; (14)Molar Refractivity: 34.01 cm3; (15)Molar Volume: 139 cm3; (16)Surface Tension: 19.1 dyne/cm; (17)Density: 0.706 g/cm3; (18)Enthalpy of Vaporization: 30.68 kJ/mol; (19)Boiling Point: 79.3 °C at 760 mmHg; (20)Vapour Pressure: 99.2 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 3, 3-Dimethyl-butan-2-one with Methyllithium. This reaction needs solvent Diethyl ether. Other conditions of this reaction are 1.) 0 °C; 2.) 25 °C, 6h. The yield is about 91 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 3-tert-Butyl-3-methyl-[1, 2, 4]trioxolane. The reaction needs reagent O3 and solvent Diethyl ether.The reaction temperature is 70 °C. The yield is about 36 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is highly flammable, and it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition.

You can still convert the following datas into molecular structure:
(1) SMILES: C=C(/C)C(C)(C)C
(2) InChI: InChI=1/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3
(3) InChIKey: AUYRUAVCWOAHQN-UHFFFAOYAR

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