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b-Alanine,N-(2-carboxyethyl)-N-octyl-

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  • Name b-Alanine,N-(2-carboxyethyl)-N-octyl-
  • EINECS258-081-5
  • CAS No. 52663-87-3
  • Density1.067 g/cm3
  • PSA77.84000
  • LogP2.59830
  • Solubility745mg/L at 25℃
  • Melting PointN/A
  • FormulaC14H27NO4
  • Boiling Point433.4 °C at 760 mmHg
  • Molecular Weight273.373
  • Flash Point215.9 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 52663-87-3 (N-(2-carboxyethyl)-N-octyl-beta-alanine)
  • Hazard SymbolsN/A
  • SynonymsN/A

b-Alanine,N-(2-carboxyethyl)-N-octyl- Specification

The b-Alanine,N-(2-carboxyethyl)-N-octyl-, with the CAS registry number 52663-87-3, is also known as Bis(2-Carboxyethyl)octylamine and 3,3'-(Octylimino)dipropanoic acid (non-preferred name). Its EINECS registry number is 258-081-5. This chemical's molecular formula is C14H27NO4 and molecular weight is 273.36848. What's more, its IUPAC name is 3-[2-Carboxyethyl(octyl)amino]propanoic acid.

Physical properties about the b-Alanine,N-(2-carboxyethyl)-N-octyl- are: (1) ACD/LogP: 3.39; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.04; (4) ACD/LogD (pH 7.4): -0.11; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 5; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 13; (12) Polar Surface Area: 55.84 Å2; (13) Index of Refraction: 1.487; (14) Molar Refractivity: 73.75 cm3; (15) Molar Volume: 256.1 cm3; (16) Polarizability: 29.24×10-24 cm3; (17) Surface Tension: 43.6 dyne/cm; (18) Density: 1.067 g/cm3; (19) Flash Point: 215.9 °C; (20) Enthalpy of Vaporization: 75.59 kJ/mol; (21) Boiling Point: 433.4 °C at 760 mmHg; (22) Vapour Pressure: 1.01E-08 mmHg at 25 °C. 

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCN(CCCCCCCC)CCC(=O)O
(2) InChI: InChI=1/C14H27NO4/c1-2-3-4-5-6-7-10-15(11-8-13(16)17)12-9-14(18)19/h2-12H2,1H3,(H,16,17)(H,18,19)
(3) InChIKey: YZMCEFRJPWTZMX-UHFFFAOYAD

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