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1,5-Hexadiene
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Name

1,5-Hexadiene

 EINECS 209-754-7
CAS No. 592-42-7 Density 0.697 g/cm3
PSA 0.00000 LogP 2.13860
Solubility N/A Melting Point −141 °C(lit.)
Formula C6H10 Boiling Point 60 °C(lit.)
Molecular Weight 82.1454 Flash Point −17 °F
Transport Information N/A Appearance clear colorless to slightly yellow liquid
Safety 16-62 Risk Codes 11-36/37/38-65
Molecular Structure Molecular Structure of 592-42-7 (1,5-Hexadiene) Hazard Symbols FlammableF; HarmfulXn
Synonyms

hexa-1,5-diene;Diallyl;Biallyl;

Article Data 260

1,5-Hexadiene Synthetic route

6766-70-7

1,2-epithio-5-hexene

592-42-7

1,5-Hexadien

Conditions
ConditionsYield
With hydrogen sulfide; triphenylphosphine; methyltrioxorhenium(VII) In [D3]acetonitrile for 1h; Ambient temperature;100%
77774-05-1

cis-1,2-Bis(iodomethyl)cyclobutane

592-42-7

1,5-Hexadien

Conditions
ConditionsYield
With tert.-butyl lithium In diethyl ether; pentane at -23℃; for 0.5h; Mechanism;98%
503-17-3

dimethylacetylene

Cp(η3-C3H5)2Cr

A

Cp(η6-Me6C6)Cr

B

592-42-7

1,5-Hexadien

Conditions
ConditionsYield
In pentane under Ar, addn. of the butyne to a suspension of the Cr complex in pentane at -78°C, stirred and allowed to warm to 0°C over 7 h (slow warming to suppress formation of hexamethylbenzene), held for 48 h; filtration, cooled to -78°C, crystn., elem. anal., the diene detn. by GC analysis;A 94.6%
B 86%
762-73-2

trimethyl(allyl)stannane

106-95-6

allyl bromide

592-42-7

1,5-Hexadien

Conditions
ConditionsYield
bis(η3-allyl-μ-chloropalladium(II)) In N,N,N,N,N,N-hexamethylphosphoric triamide Ambient temperature;94%
With bis(η3-allyl-μ-chloropalladium(II)) In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 3h;94%
762-73-2

trimethyl(allyl)stannane

106-95-6

allyl bromide

A

592-42-7

1,5-Hexadien

B

1066-44-0

trimethyltin bromide

Conditions
ConditionsYield
With ((π-C3H5)PdCl)2 In N,N,N,N,N,N-hexamethylphosphoric triamide room temp.;A 94%
B n/a

Cp(η3-C3H5)2Cr

A

Cr(η(5)-C5H5)(η(6)-cyclooctatetraene)

B

592-42-7

1,5-Hexadien

Conditions
ConditionsYield
With cyclooctatetraene In pentane under Ar, addn. of the tetraene to a suspension of the Cr complex in pentane at -78°C, stirred for 3 d at -20°C, beige suspension; evapn. to dryness, residue sublimed at 60°C, high vac., elem. anal., detn. of the diene by GC analysis;A 85.7%
B 94%
2362-79-0

N-(4-chlorobenzylidene)aniline

106-95-6

allyl bromide

A

592-42-7

1,5-Hexadien

B

4-chloro-N-phenyl-α-2-propenylbenzenemethanamine

Conditions
ConditionsYield
With tetrabutylammomium bromide; indium(III) chloride In tetrahydrofuran chemo-electrochemical allylation;A n/a
B 93%
166670-25-3

3,4-Dimethoxy-benzalanilin

106-95-6

allyl bromide

A

592-42-7

1,5-Hexadien

B

N-[1-(3,5-dimethoxyphenyl)-3-butenyl]-N-phenylamine

Conditions
ConditionsYield
With tetrabutylammomium bromide; indium(III) chloride In tetrahydrofuran chemo-electrochemical allylation;A n/a
B 93%
89184-58-7

Li(1+)*((H3C)2NCH2)2*(C5H5)V(C3H5)2(1-)=(Li((H3C)2NCH2)2)((C5H5)V(C3H5)2)

201230-82-2

carbon monoxide

A

tetracarbonyl(η(5)-cyclopentadienyl)vanadium(I)

B

592-42-7

1,5-Hexadien

C

110-18-9

N,N,N,N,-tetramethylethylenediamine

D

dilithium (η-cyclopentadienyl)tri(carbonyl)vanadate

Conditions
ConditionsYield
In tetrahydrofuran reaction of CO with (LiTMEDA)(CpV(C3H5)2) in THF (Ar); formation of 1,5-hexadiene in the reaction soln., extn. of the residue with toluene, filtering off the solid and drying to give Li2(CpV(CO)3), evapn. of the filtrate to dryness and subliming the residue in a high vacuum at 80°C to give CpV(CO)4;A 91%
B 46%
C n/a
D n/a
...Expand

Cp(η3-C3H5)2Cr

501-65-5

diphenyl acetylene

A

Cp(η6-Ph6C6)Cr

B

592-42-7

1,5-Hexadien

Conditions
ConditionsYield
In pentane under Ar, addn. of the acetylene to a suspension of the Cr complex in pentane at -78°C, stirred and allowed to warm to 0°C over 7 h , held for 48 h; filtration, cooled to -78°C, crystn., elem. anal., the diene detn. by GC analysis;A 88.3%
B 65.2%

1,5-Hexadiene Consensus Reports

1,5-HEXADIENE is reported in EPA TSCA Inventory.

1,5-Hexadiene Specification

The 1,5-Hexadiene, with the CAS registry number 592-42-7 and EINECS registry number 209-754-7, has the systematic name of hexa-1,5-diene. It is a kind of clear colorless to slightly yellow liquid, and belongs to the following product categories: Acyclic; Alkenes; Organic Building Blocks. And the molecular formula of this chemical is C6H10. What's more, it should be stored at 0-6°C.

The physical properties of 1,5-Hexadiene are as followings: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 78.93; (6)ACD/BCF (pH 7.4): 78.93; (7)ACD/KOC (pH 5.5): 793.72; (8)ACD/KOC (pH 7.4): 793.72; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 29.29 cm3; (15)Molar Volume: 117.7 cm3; (16)Polarizability: 11.61×10-24cm3; (17)Surface Tension: 19.9 dyne/cm; (18)Density: 0.697 g/cm3; (19)Enthalpy of Vaporization: 28.82 kJ/mol; (20)Boiling Point: 58 °C at 760 mmHg; (21)Vapour Pressure: 226 mmHg at 25°C.

Preparation and uses of 1,5-Hexadiene: This chemical can be prepared by 3-chloro-1-propylene and magnesium. Drop Anhydrous 3-chloro-1-propylene and anhydrous ether solution into the reaction flask in the presence of magnesium chips, then add iodine with stiring. Drop 5 % cold hydrochloric acid solution to dissove the magnesium chloride. Skim the solution and get the ether extract, and then distillate, washing and dry. Collect 59-60 °C distillation cut after fractionation, and that is the 1,5-Hexadiene. And this chemical is usually used in the organic synthesis.

You should be cautious while dealing with this chemical. It is a kind of flammble chemical which irritates eyes, respiratory system and skin. What's more, it may cause lung damage if swallowed.Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.

You can still convert the following datas into molecular structure:
(1)SMILES: C=C\CC\C=C
(2)InChI: InChI=1/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2
(3)InChIKey: PYGSKMBEVAICCR-UHFFFAOYAB

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LC50 inhalation > 11pph/4H (110000ppm) BEHAVIORAL: TREMOR

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 National Technical Information Service. Vol. OTS0571883,

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