Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 419-240-6 | CAS number: 171054-89-0
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 20.02.1998 - 23.02.1998
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- according to guideline
- Guideline:
- other: ΔpK method
- Version / remarks:
- Estimation of the pK value according to D. D. Perrin, B. Dempsey & E. P. Serjeant, pKa Prediction for Organic Acids and Bases, Chapman and Hall, London 1981.
- GLP compliance:
- yes
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 4.22
- Remarks on result:
- not measured/tested
- Remarks:
- estimation
- No.:
- #2
- pKa:
- 7.67
- Remarks on result:
- not measured/tested
- Remarks:
- estimation
- Conclusions:
- pKa = 4.22 (acid)
pKa = 7.67 (base) - Executive summary:
The test compound is an adduct of benzenebutanoic acid, 4-methyl-gamma-oxo (acid) and 4 -ethylmorpholine (base).
Estimated dissociation constants in water for the two components:
benzenebutanoic acid, 4 -methyl-gamma-oxo pKa = 4.22 (acid)
4-ethylmorpholine pKa = 7.67 (base).
Reference
The test compound is an adduct of benzenebutanoic acid, 4-methyl-gamma-oxo (acid) and 4 -ethylmorpholine (base).
The test compound has the following dissociable functional groups:
- One basic amino in morpholine, N-ethyl
According to D. D. Perrin, Dissociation Constants of Organic Bases in Aqueous Solution, Butterworths, London 1965, the value for morpholine, N-ethyl is pKa = 7.67
- One aliphatic carboxylic acid in benzenebutanoic acid, 4-methyl-gamma-oxo
According to D. D. Perrin, Boyd Dempsey & E. P. Serjeant, pKa Prediction for Organic Acids and Bases, Chapman and Hall, London 1981, we estimated the pK value according the delta-pK method:
aliphatic carboxylic acid = 4.8
beta-CO-C6H5 - 0.58
pKa = 4.22
Description of key information
Key value for chemical safety assessment
- pKa at 20°C:
- 4.22
Additional information
The test compound is an adduct of benzenebutanoic acid, 4-methyl-gamma-oxo (acid) and 4 -ethylmorpholine (base).
Estimated dissociation constants in water for the two components:
benzenebutanoic acid, 4 -methyl-gamma-oxo pKa= 4.22 (acid)
4-ethylmorpholine pKa= 7.67 (base).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
