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EC number: 223-095-2 | CAS number: 3734-33-6
Solubility in organic solvents / fat solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- solubility in organic solvents / fat solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 27/08/2015 – 28/082015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Experimental data using standard estimation method
- Qualifier:
- according to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- The test was conducted to determine the solubility range for which 0.1 ml of substance was dissolved in different solvents like acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF).
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Denatonium benzoate
- IUPAC NAme : benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate hydrate
- Molecular formula: C21H29N2O.C7H5O2
- Molecular weight: 446.58 g/mol
- Smiles : CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C.c1ccc(cc1)C(=O)[O-]
- InChI : 1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15- 16H2,1-4H3;1-5H,(H,8,9)
- Substance type: organic
- Physical state: Solid - Key result
- Medium:
- other: methanol and ethanol
- Solubility:
- >= 200 - <= 1 000 g/L
- Temp.:
- 33.8 °C
- Remarks on result:
- other: No other detail available
- Key result
- Medium:
- other: acetonitrile and DMF
- Solubility:
- >= 10 - <= 50 g/L
- Temp.:
- 33.8 °C
- Remarks on result:
- other: No other detail available
- Key result
- Medium:
- acetone
- Solubility:
- >= 1 - <= 10 g/L
- Temp.:
- 33.8 °C
- Remarks on result:
- other: No other detail available
- Key result
- Medium:
- toluene
- Solubility:
- < 1 g/L
- Temp.:
- 33.8 °C
- Remarks on result:
- other: No other detail available
- Test substance stable:
- not determined
- Conclusions:
- The solubility range of the substance Denatonium Benzoate, granular form, in methanol and ethanol is determine to be 200-1000g/L, the solubility
range in acetonitrile and DMF is found to be 10-50g/L, the solubility range in acetone is determine to be 1-10g/L and the solubility range in toluene is
determine to be <1g/L respectively, at 33.8°C. - Executive summary:
The solubility range of the substance Denatonium Benzoate, granular form, in methanol and ethanol is determine to be 200-1000g/L, the solubility range in acetonitrile and DMF is found to be 10-50g/L, the solubility range in acetone is determine to be 1-10g/L and the solubility range in toluene is determine to be <1g/L respectively, at 33.8°C.
- Endpoint:
- solubility in organic solvents / fat solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 27/08/2015 – 28/082015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Experimental data using standard estimation method
- Qualifier:
- according to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- The test was conducted to determine the solubility range for which 0.1 gm of substance was dissolved in different solvents like acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF).
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Denatonium benzoate
- IUPAC NAme : benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate hydrate
- Molecular formula: C21H29N2O.C7H5O2
- Molecular weight: 446.58 g/mol
- Smiles : CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C.c1ccc(cc1)C(=O)[O-]
- InChI : 1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15- 16H2,1-4H3;1-5H,(H,8,9)
- Substance type: organic
- Physical state: Solid - Key result
- Medium:
- methanol
- Solubility:
- > 1 000 g/L
- Temp.:
- 33.8 °C
- Remarks on result:
- other: No other detail available
- Key result
- Medium:
- ethanol
- Solubility:
- > 200 - < 1 000 g/L
- Temp.:
- 33.8 °C
- Remarks on result:
- other: No other detail available
- Key result
- Medium:
- dimethylformamide
- Solubility:
- > 100 - < 200 g/L
- Temp.:
- 33.8 °C
- Remarks on result:
- other: No other detail available
- Key result
- Medium:
- acetonitrile
- Solubility:
- > 50 - < 100 g/L
- Temp.:
- 33.8 °C
- Remarks on result:
- other: No other detail available
- Key result
- Medium:
- acetone
- Solubility:
- > 10 - < 50 g/L
- Temp.:
- 33.8 °C
- Remarks on result:
- other: No other detail available
- Key result
- Medium:
- toluene
- Solubility:
- < 1 g/L
- Temp.:
- 33.8 °C
- Remarks on result:
- other: No other detail available
- Test substance stable:
- not determined
- Conclusions:
- The solubility range of the substance Denatonium Benzoate, powder form, in methanol is >1000g/L, the solubility range in ethanol is 200-1000g/L, whereas the solubility range in DMF is 100-200g/L and in acetonitrile was in the range of 50-100g/L. The solubility range in acetone was determine to be 10-50g/L. However, the solubility range in toluene is <1g/L respectively, at 33.8°C
- Executive summary:
The solubility range of the substance Denatonium Benzoate, powder form, in methanol is >1000g/L, the solubility range in ethanol is 200-1000g/L, whereas the solubility range in DMF is 100-200g/L and in acetonitrile was in the range of 50-100g/L. The solubility range in acetone was determine to be 10-50g/L. However, the solubility range in toluene is <1g/L respectively, at 33.8°C
Referenceopen allclose all
Description of key information
The solubility range of the substance Denatonium Benzoate, granular form,in methanol and ethanol was found to be 200-1000g/L, the solubility range in acetonitrile and DMF was found to be 10-50g/L, the solubility range in acetone was found to be 1-10g/L and the solubility range in toluene was found to be <1g/L respectively, at 33.8°C.
The solubility range of the substance Denatonium Benzoate, powder form, in methanol is >1000g/L, the solubility range in ethanol is 200-1000g/L, whereas the solubility range in DMF is 100-200g/L and in acetonitrile was in the range of 50-100g/L. The solubility range in acetone was found to be 10-50g/L. However, the solubility range in toluene is <1g/L respectively, at 33.8°C
Key value for chemical safety assessment
- Solubility in organic solvents at 20°C:
- 1 000 g/L
Additional information
The solubility determination of test substance Denatonium Benzoate (granular form and powder form)(CAS No. 3734-33-6) in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). The solubility range of the test substance, granular form, in methanol and ethanol was found to be 200-1000g/L, the solubility range in acetonitrile and DMF was found to be 10-50g/L, the solubility range in acetone was found to be 1-10g/L and the solubility range in toluene was found to be <1g/L respectively, at 33.8°C.
The solubility range of the substance Denatonium Benzoate, powder form, in methanol is >1000g/L, the solubility range in ethanol is 200-1000g/L, whereas the solubility range in DMF is 100-200g/L and in acetonitrile was in the range of 50-100g/L. The solubility range in acetone was found to be 10-50g/L. However, the solubility range in toluene is <1g/L respectively, at 33.8°C.
From other reliable sources it is concluded that Denatonium Benzoate having solubility in organic solvent methanol is 690000 mg/L at temperature 20 Deg C.
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