acetic acid; dipentylamine

• ChemBase ID: 156658
• Molecular Formular: C12H27NO2
• Molecular Mass: 217.34828
• Monoisotopic Mass: 217.20417911
• SMILES: CCCCCNCCCCC.CC(=O)O
• Canonical SMILES: CC(=O)O.CCCCCNCCCCC
• InChI: InChI=1S/C10H23N.C2H4O2/c1-3-5-7-9-11-10-8-6-4-2;1-2(3)4/h11H,3-10H2,1-2H3;1H3,(H,3,4)
• InChIKey: IPBJPAHGLXFUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; dipentylamine
• IUPAC Traditional name: acetic acid; dipentylamine
• Synonyms: Dipentylammonium acetate solution; Dipentylamine acetate solution; 乙酸二正戊基铵 溶液; 二戊胺乙酸盐 溶液

Database IDs

• CAS Number: 211676-91-4
• EC Number: 231-791-2
• MDL Number: MFCD03093618
• Beilstein Number: 7943810
• PubChem SID: 24888335; 162250795
• PubChem CID: 16218596

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.10627958
• LogD (pH = 7.4): 0.35238948
• Log P: 3.3440568
• Molar Refractivity: 51.6426 cm^3
• Polarizability: 20.73024 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: for ion pair chromatography
• Quality: ampule
• Linear Formula: [(CH3(CH2)4]2NH · CH3COOH

DETAILS

Sigma Aldrich - 85318

Packaging
concentrate (~0.33 M) in ampules for 6x1 l 0.005 M ready-to-use solution; contains ~10g concentrate