acetic acid; dibutylamine

• ChemBase ID: 158383
• Molecular Formular: C10H23NO2
• Molecular Mass: 189.29512
• Monoisotopic Mass: 189.17287898
• SMILES: CCCCNCCCC.CC(=O)O
• Canonical SMILES: CC(=O)O.CCCCNCCCC
• InChI: InChI=1S/C8H19N.C2H4O2/c1-3-5-7-9-8-6-4-2;1-2(3)4/h9H,3-8H2,1-2H3;1H3,(H,3,4)
• InChIKey: MQFIKAWTCOXAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; dibutylamine
• IUPAC Traditional name: acetic acid; dibutylamine
• Synonyms: Dibutylammonium acetate Concentrate; Dibutylamine acetate Concentrate; 二丁基醋酸铵浓溶液; 二丁胺乙酸盐浓缩液

Database IDs

• CAS Number: 19070-91-8
• MDL Number: MFCD00191381
• PubChem SID: 162252519; 24886544
• PubChem CID: 12998343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.78286564
• LogD (pH = 7.4): -0.5371046
• Log P: 2.4549196
• Molar Refractivity: 42.4406 cm^3
• Polarizability: 17.036163 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.348

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Concentration: ~0.5 M
• Grade: for ion pair chromatography
• Linear Formula: (CH3CH2CH2CH2)2NH · CH3COOH

DETAILS

Sigma Aldrich - 73345

Packaging
concentrate (~0.5 M) in ampules for 6x1 l 0.005 M ready-to-use solution