3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

Endpoint summary

Description of key information

Appearance/physical state/colour:

On the basis of physical observation the chemical 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-buten-2-one was observed to be pale yellow colored liquid in appearance.

Freezing point:

The Freezing point of 3-methyl-4-(2, 6, 6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No.127-51-5) was determined with crushed ice and salt bath and the freezing point was concluded to be less than -15.6°C at 965.7 hPa.

Boiling point:

The mean boiling point of 3-methyl-4-(2, 6, 6-trimethyl-2-cyclohexen-1-yl)- 3-Buten-2-one (CAS No. 127-51-5) is determined to be 266.4°C at 967.1 hPa.

Density:

The mean density of 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- 3-Buten-2-one (CAS No. 127-51-5) is deetrmined to be 0.9306 g/cm3 at 20 deg C and 968.7 hPa .

Particle size distribution (Granulometry)

In accordance with REACH Chapter R.7A Endpoint Specific Guidance, specifically R.7.1.14.1 Information requirements on granulometry, the granulometry study does not need to be conducted as the test substance, 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)-3-buten-2-one is marketed or used in a non solid or granular form.The test substance, 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)-3-buten-2-one is a viscous liquid at room temperature and as such this study is not technically feasible.Hence this endpoint was considered for waiver.

Vapour pressure

Vapour pressure of3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-onewas determined to be 0.22 Pa at 20 deg.C.

Partition coefficient:

The partition Coefficient n-octanol/water of test chemical 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127 -51 -5) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 5 mg of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 465.5 mg/l. The pH of test substance was 4.7. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Butanone, 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, 3-Methylbenzoic acid, Toluene, 2,6 -Dichloro benzonitrile, Chlorobenzene, 2,3 -Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4 -Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one was determined to be 4.288 ± 0.000 dimensionless at 25°C. On the basis of this value, test chemical 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one can be considered to be hydrophobic in nature.

Water solubility:

The water solubility determination of test item 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127-51 -5) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one ( CAS No: 127 -51 -5 ) in water was determine to be 27.9532 mg/L at 25°C.

Thus 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one is considered to be slightly soluble in water.

Surface tension:

In accordance with column 2 of Annex VII of the REACH regulation, the study need only be conducted if surface activity is a desired property of the chemical. The chemical 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one has major use as a flavor and fragrance agents. Surface activity is not a desired property for these uses. Thus, this end point was considered for waiver.

Flash point:

The mean flash point of 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- 3-Buten-2-one (CAS No. 127-51-5 ) is determined to be 110.3 0C at 968.5 hPa.

Auto flammability

From authoritative database Gestis (2016) the ignition temperature of chemical alpha-iso-methyl-ionone was determined to be 254 degree C which comes under class T3

Flammability

3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one (CAS No. 127 -51 -5) does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one (CAS No. 127 -51 - 5) is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one (CAS No. 127 -51 - 5) was considered non-flammable.

Explosiveness

In accordance with column 2 of Annex VII of the REACH regulation, the study does not need to be conducted since there are no chemical groups associated with explosive properties present in the molecule of alpha-iso-methyl-ionone(CAS No.127-51-5). Thus, this end point was considered for waiver and the chemical is considered to be "Non explosive".

Oxidising properties

In accordance with column 2 of Annex VII of the REACH regulation, the chemical alpha-iso-methyl-ionone is incapable of reacting exothermically with combustible materials, on the basis of the chemical structure ,it is an organic substance containing oxygen and no halogen atoms and these elements are not chemically bonded to nitrogen or oxygen. Thus, alpha-iso-methyl-ionone is not expected to exhibit oxidising properties.

pH:

The mean pH of 1% w/v emulsion of the test item 3-methyl-4-(2, 6, 6-trimethyl-2-cyclohexen-1-yl)- 3-Buten-2-one (CAS No. 127-51-5) was 5.44 at 30°C.

Viscosity:

Kinematic viscosity (experimental) for 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-Buten-2-one(CAS No. 127-51-5 at 20⁰C and 40⁰C is 38.68 mm²/sec and 29.22 mm²/s respectively.

Dynamic viscosity (calculated) of3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-Buten-2-one(CAS No. 127-51-5) at 20⁰C and 40⁰C is 35.99 mPa.S and 27.19 mPa.S, respectively.

Additional information

Appearance/physical state/colour:

On the basis of physical observation the chemical 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-buten-2-one was observed to be pale yellow colored liquid in appearance.

From other authoritative handbooks and database,the chemical 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-buten-2-one was observed to be colourless to yellow colored liquid in appearance.

Freezing point:

The Freezing point of 3-methyl-4-(2, 6, 6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No.127-51-5) was determined with crushed ice and salt bath and the freezing point was concluded to be less than -15.6°C at 965.7 hPa.

Boiling point:

The boiling point determination of3-methyl-4-(2, 6, 6-trimethyl-2-cyclohexen-1-yl)-3-Buten-2-one(CAS No. 127-51-5) was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and mean boiling point was found to be 266.4°C at 967.1 hPa.

From other authoritative handbook and articles the boiling point ofchemical 3 -methyl-4 -(2,6,6 -trimethylcyclohex-2 -en-1 -yl)but-3 -en-2 -one was determined to be 238 degree C, 285.3 deg C, in the range between 63 -67 Deg C at 0.05 Torr & 86 -88 Deg C at 0.1 Torr, 121-122 Deg C at 9 Torr, 86 -88 Deg C at 0.1 Torr & 103-104 Deg C at 2 Torr.

Density

The mean density of test item3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-Buten-2-one (CAS No. 127-51-5)was determined following OECD Guideline 109 and according to the IS 4730 : 1994 (Reaffirmed 2010) – Method for Determination of Density of Liquids (First Revision) using glass pyknometer The mean density of the test item was determine to be 0.9306 g/cm³at 20°C and 968.7 hPa.

Other supporting studies from authoritative handbooks and articles also suggests that the density of chemical 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one was 0.93 g/cm2 at 20 degree C.

Particle size distribution (Granulometry)

In accordance with REACH Chapter R.7A Endpoint Specific Guidance, specifically R.7.1.14.1 Information requirements on granulometry, the granulometry study does not need to be conducted as the test substance, 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)-3-buten-2-one is marketed or used in a non solid or granular form.The test substance, 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)-3-buten-2-one is a viscous liquid at room temperature and as such this study is not technically feasible.Hence this endpoint was considered for waiver.

Vapour pressure

As per Gestis database, Vapour pressure of3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-onewas determined to be 0.22 Pa at 20 deg.C

Other supporting data indiactes the vapour pressure of the substance as 0.79 to 1.3 Pa.

Partition coefficient

The partition Coefficient n-octanol/water of test chemical 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127 -51 -5) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 5 mg of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 465.5 mg/l. The pH of test substance was 4.7. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Butanone, 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, 3-Methylbenzoic acid, Toluene, 2,6 -Dichloro benzonitrile, Chlorobenzene, 2,3 -Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4 -Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one was determined to be 4.288 ± 0.000 dimensionless at 25°C. On the basis of this value, test chemical 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one can be considered to be hydrophobic in nature.

Water solubility

The water solubility determination of test item 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127-51 -5) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one ( CAS No: 127 -51 -5 ) in water was determine to be 27.9532 mg/L at 25°C.

Thus 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one is considered to be slightly soluble in water.

As per database, the water solubility of test chemical 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is deterimned to be in the range of  21-44 mg/L. Other supporting data from secondary source also indicates the solubility value as 16mg/L, which falls in the range of the selected key value.

This indicates that the substance is slightly soluble in water .

Surface tension:

In accordance with column 2 of Annex VII of the REACH regulation, the study need only be conducted if surface activity is a desired property of the chemical. The chemical 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one has major use as a flavor and fragrance agents. Surface activity is not a desired property for these uses. Thus, this end point was considered for waiver.

Flash point:

The flash point determination of3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-Buten-2-one(CAS No. 127-51-5 )was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and mean flash point was determine to be 110.3°C at 968.5 hPa

Other supporting data indicates the flash point as >93 - 126 °C, the selected key value falls within the range. Substance is considered to be not classified.

Auto flammability

From authoritative database Gestis (2016) the ignition temperature of chemical alpha-iso-methyl-ionone was determined to be 254 degree C which comes under class T3

Flammability

3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one (CAS No. 127 -51 -5) does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one (CAS No. 127 -51 - 5) is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one (CAS No. 127 -51 - 5) was considered non-flammable.

Explosiveness

In accordance with column 2 of Annex VII of the REACH regulation, the study does not need to be conducted since there are no chemical groups associated with explosive properties present in the molecule of alpha-iso-methyl-ionone(CAS No.127-51-5). Thus, this end point was considered for waiver and the chemical is considered to be "Non explosive".

Oxidising properties

In accordance with column 2 of Annex VII of the REACH regulation, the chemical alpha-iso-methyl-ionone is incapable of reacting exothermically with combustible materials, on the basis of the chemical structure ,it is an organic substance containing oxygen and no halogen atoms and these elements are not chemically bonded to nitrogen or oxygen. Thus, alpha-iso-methyl-ionone is not expected to exhibit oxidising properties.

pH:

The pH determination of test item3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-Buten-2-one(CAS No. 127-51-5) was done following OECD guideline 122.The mean pH of 1% w/v emulsion was measured with the help of pH meter and it was observed to be 5.44 at 30°C.

Viscosity:

Kinematic viscosity (experimental) for 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-Buten-2-one(CAS No. 127-51-5 at 20⁰C and 40⁰C is 38.68 mm²/sec and 29.22 mm²/s respectively.

Dynamic viscosity (calculated) of3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-Buten-2-one(CAS No. 127-51-5) at 20⁰C and 40⁰C is 35.99 mPa.S and 27.19 mPa.S, respectively.