acetic acid; dipropylamine

• ChemBase ID: 157947
• Molecular Formular: C8H19NO2
• Molecular Mass: 161.24196
• Monoisotopic Mass: 161.14157885
• SMILES: CCCNCCC.CC(=O)O
• Canonical SMILES: CC(=O)O.CCCNCCC
• InChI: InChI=1S/C6H15N.C2H4O2/c1-3-5-7-6-4-2;1-2(3)4/h7H,3-6H2,1-2H3;1H3,(H,3,4)
• InChIKey: LKDMDHMCNGRIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; dipropylamine
• IUPAC Traditional name: acetic acid; dipropylamine
• Synonyms: Dipropylammonium acetate solution; Dipropylamine acetate salt solution; 乙酸二正丙基铵 溶液; 二丙胺 乙酸盐 溶液

Database IDs

• CAS Number: 114389-69-4
• MDL Number: MFCD03093617
• Beilstein Number: 7937734
• PubChem SID: 162252083; 24889273
• PubChem CID: 16218734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6721437
• LogD (pH = 7.4): -1.4326271
• Log P: 1.5657822
• Molar Refractivity: 33.2386 cm^3
• Polarizability: 13.342089 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• 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
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: for ion pair chromatography
• Quality: ampule
• Linear Formula: (CH3CH2CH2)2NH · CH3COOH

DETAILS

Sigma Aldrich - 89789

Packaging
concentrate (~0.33 M) in ampules for 6x1L 0.005 M ready-to-use solution