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| CAS No.: | 592-48-3 |
|---|---|
| Name: | 1,3-Hexadiene |
| Article Data: | 40 |
| Molecular Structure: | |
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|
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| Formula: | C6H10 |
| Molecular Weight: | 82.1454 |
| Synonyms: | (3E)-Hexa-1, 3-diene; |
| EINECS: | 209-759-4 |
| Density: | 0.706 g/cm3 |
| Melting Point: | -94.9°C (estimate) |
| Boiling Point: | 73.1 °C at 760 mmHg |
| Flash Point: | −3 °F |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 F,  Xi
|
| Risk Codes: | 11-36/37/38 |
| Safety: | 16-26-36 |
| Transport Information: | UN 2458 |
| PSA: | 0.00000 |
| LogP: | 2.13860 |
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Specification
The 1, 3-Hexadiene, with the CAS registry number of 592-48-3, is also known as trans-1, 3-Hexadiene. It belongs to the product categories of Acyclic; Alkenes; Organic Building Blocks. Its EINECS registry number is 209-759-4. This chemical's molecular formula is C6H10 and molecular weight is 82.14. What's more, its IUPAC name is (3E)-Hexa-1, 3-diene. Besides, it should be stored at refrigerator.
Physical properties about 1, 3-Hexadiene are: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.92; (4)ACD/LogD (pH 7.4): 2.92; (5)ACD/BCF (pH 5.5): 96.74; (6)ACD/BCF (pH 7.4): 96.74; (7)ACD/KOC (pH 5.5): 918.15; (8)ACD/KOC (pH 7.4): 918.15; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.423; (14)Molar Refractivity: 29.62 cm3; (15)Molar Volume: 116.2 cm3; (16)Surface Tension: 20.3 dyne/cm; (17)Density: 0.706 g/cm3; (18)Enthalpy of Vaporization: 30.14 kJ/mol; (19)Boiling Point: 73.1 °C at 760 mmHg; (20)Vapour Pressure: 126 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of Phosphorous acid diethyl ester 1-ethyl-but-2-enyl ester with Phosphonic acid diethyl ester. The reaction needs reagent Nickel chloride. The reaction time is 35 hours with reaction temperature of 85 °C. The yield is about 73 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce cis-2-((E)-1-Butenyl)-1-methoxy-1-methylcyclopropane. This reaction needs solvent Tetrahydrofuran. Other condition of this reaction is reaction time of 5 hours at 100 °C. The yield is about 55 %.
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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. 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\CC
(2) InChI: InChI=1/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+
(3) InChIKey: AHAREKHAZNPPMI-AATRIKPKBG