4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one

Endpoint summary

Additional information

Appearance/physical state/colour :

On the basis of physical observation and using the sense of smell, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was found to be a

colourless organic oily liquid at 27°C and 966 hPa.

Melting point/freezing point :

Freezing point of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was estimated to be -49°C

Boiling point :

The boiling point of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one by the distillation method was found to be 263.8 degC at the atmospheric pressure of 966 hPa. No decomposition of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was observed at the boiling point.The other supporting data indicate the boiling point to be between 126 degC to 150 degC which could be due to the difference in the estimation conditions. However for the purpose of the dossier and chemical safety assessment, the key study values shall be used. Boiling point conversion at 101325 Pa is equivalent to be 276.70 degC.

Density :

The bulk density of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one by the mass by volume method was found to be 0.852 g/cm3 at

room temperature of 27 °C .This value when converted into 20 degC is equivalent to 0.6311.

Particle size distribution (Granulometry) :

Granulometry (particle size distribution) is a property that is relevant only to solids. Since 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is a liquid substance this testing was not scientifically possible and hence this end point was considered to be waived.

Vapour pressure :

Vapour pressure of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was determined to be 1.706 Pa at 25°C.

Partition coefficient :

The experimental value of octanol water partition co-efficient (log Pow) of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is 1.903 at 27

degC and pH of 5.7.

Water solubility :

The experimental value of the water solubility of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was found to be 10000 mg/L at 27 degC indicating that it is soluble in water.However at temperature of 25 degC, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is considered to be moderately soluble in water as the supporting study indicates which could be due to the difference in the estimation conditions. However for the purpose of the dossier and chemical safety assessment, the key study value shall be used.

Solubility in organic solvents / fat solubility :

Gravimetric method was used to determine the solubility of the substance in organic solvent. The experimental value of solubility of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one in ethanol at 27 degC was found to be 100000 mg/L indicating that this substance is

soluble in ethanol.Using the Soxhlet/Solvent extraction method the solubility of the substance in Petroleum ether is observed to be 80000 mg/L

at 27 °C.

Surface tension :

Surface tension of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is 33.77 - 39.52 gs-2 between a temperature range of 20 - 70°C

Flash point :

The experimental value of flash point of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one by the closed cup method was found to be

120.1 degC at 966 hPa. This value when converted into 101 325 pascal is equivalent to 125.97 degC.

Auto flammability :

4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one did not catch fire on being exposed to air at room temperature of 27 degC and

atmospheric pressure of 966 hPa. This indicates that 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is not auto-flammable.

Flammability :

From the experimental values of flammability, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one ignited when the flame of bunsen burner having temperature of 950 degC was brought in contact with it. Thus it can be concluded that 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is flammable only at high temperature of about 950 degC. However since such high temperatures are not found under normal circumstances of transportation and use, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was considered non-flammable for the purpose of the chemical safety assessment and classification.

Explosiveness :

According to theoretical considerations based on chemical structure, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one does not

possess explosive properties. The reason for this is there are no chemical groups associated with explosive properties in 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one. Thus, this end point was considered for waiver.

Oxidising properties :

4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was found to possess some oxidising propoerty since 154.3 ml of KMnO4 was the end

point of the redox titration for 100 g of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one.

Stability in organic solvents and identity of relevant degradation products :

4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was found to be stable in organic solvent dichloro methane and no degradation

products were formed after 24 hours as evident from the comparitive GC-MS chromatogram obtained at 0 hours and that obtained after 24 hours.

pH :

1% by volume solution of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was found to exhibit a pH of 5.67 at 24 degC. Thus 1% by

volume solution of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is relatively acidic in pH.

Dissociation constant :

The experimental pKa value for 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was found to be 0.000000009 at 27 degC indicating

that it has dissociation properties.This value when converted at 20 degC is equivalent to 0.000000006.

Viscosity :

The dyanamic viscosity of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was found to be 16.869 mPa s at 27 degC. This value when converted into 20 degC works out to be 12.495 mPa.s.