N-(2-carboxyethyl)-N-octyl-beta-alanine
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Basic information
- CAS
52663-87-3- Standard SMILES
CCCCCCCCN(CCC(=O)O)CCC(=O)O- InChIKey
YZMCEFRJPWTZMX-UHFFFAOYSA-N- Molecular formula
- C14H27NO4
- Average molar mass
- 273.37 g/mol
- Monoisotopic mass
- 273.19400834
Names & identifiers
- Preferred name
- N-(2-carboxyethyl)-N-octyl-beta-alanine
- IUPAC
- 3-[2-carboxyethyl(octyl)amino]propanoic acid
- English name
- N-(2-carboxyethyl)-N-octyl-beta-alanine
- Molecular formula
- C14H27NO4
- Molecular weight
- 273.37
Names & synonyms
52663-87-3N-(2-Carboxyethyl)-N-octyl-beta-alanineEINECS 258-081-5DTXSID30200637RefChem:161690DTXCID60123128258-081-53-[2-carboxyethyl(octyl)amino]propanoic acidAmpholak YJH 403,3'-(octylazanediyl)dipropanoic acidB596ARZ2JGSCHEMBL163903
Show more names
N-(2-carboxyethyl)-N-octyl-β-alanine3,3'-(Octylimino)bis(propionic acid)β-Alanine, N-(2-carboxyethyl)-N-octyl-
CCA663873,3'-(Octylazanediyl)dipropionic acidDB-320214NS00019821
Database identifiers
- CAS
52663-87-3- PubChem CID
- 104276
- DTXSID
DTXSID30200637- UNII
- B596ARZ2JG
- EC Number
- 258-081-5
- Nikkaji
- J137.625J
Properties
Computed structural propertiesFilling in
- XLogP
- 0.4
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 13
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Boiling point
- 433.4 · 433.4±30.0 °C(Predicted)
- Density
- 1.067 · 1.067±0.06 g/cm3(Predicted)
- pka
- 3.32 · 3.32±0.14(Predicted)
- Water Solubility
- 745 mg/L · 745mg/L at 25℃
- LogP
- -0.82 at · -0.82 at 25℃
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 07-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/23413
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Applications
UsesAmpholak YJH 40 is a surfactant used in detergents and shampoos and other cleaners.
Related reactions
0 records
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Compound notes
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