acetic acid; dihexylamine

• ChemBase ID: 157946
• Molecular Formular: C14H31NO2
• Molecular Mass: 245.40144
• Monoisotopic Mass: 245.23547924
• SMILES: CCCCCCNCCCCCC.CC(=O)O
• Canonical SMILES: CC(=O)O.CCCCCCNCCCCCC
• InChI: InChI=1S/C12H27N.C2H4O2/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-2(3)4/h13H,3-12H2,1-2H3;1H3,(H,3,4)
• InChIKey: VAMSKEFYAOCCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; dihexylamine
• IUPAC Traditional name: 1-hexanamine, N-hexyl-; acetic acid
• Synonyms: Dihexylammonium acetate solution; Dihexylamine acetate solution; 乙酸二己铵 溶液; 二己胺乙酸盐 溶液

Database IDs

• CAS Number: 366793-17-1
• MDL Number: MFCD03093619
• PubChem SID: 24889670; 162252082
• PubChem CID: 16218764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.99541706
• LogD (pH = 7.4): 1.2415328
• Log P: 4.2331944
• Molar Refractivity: 60.8446 cm^3
• Polarizability: 24.42432 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Grade: for ion chromatography
• Quality: ampule
• Linear Formula: [(CH3(CH2)5]2NH · CH3COOH

DETAILS

Sigma Aldrich - 92467

Other Notes
Ion pair reagent for HPLC/MS1
Packaging
Concentrate (~0.5 M) in ampules for 6x1 l 0.005 M ready-to-use solution