1-butylpiperazine

• ChemBase ID: 26841
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(CCCC)CCNCC1
• Canonical SMILES: CCCCN1CCNCC1
• InChI: InChI=1S/C8H18N2/c1-2-3-6-10-7-4-9-5-8-10/h9H,2-8H2,1H3
• InChIKey: YKSVXVKIYYQWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butylpiperazine
• IUPAC Traditional name: 1-butylpiperazine
• Synonyms: 1-(n-Butyl)piperazine 97%; 1-Butylpiperazine; 1-Butylpiperazine; 1-丁基哌嗪

Database IDs

• CAS Number: 5610-49-1
• MDL Number: MFCD00039702
• Beilstein Number: 103974
• PubChem SID: 24887141; 160990148
• PubChem CID: 424322

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.339233
• Log P: 0.9781401
• Molar Refractivity: 44.6171 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.598865

PROPERTIES

Physical Property

• Boiling Point: 116°C/11mm
• Refractive Index: 1.466; n20/D 1.466

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 97%
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C8H18N2

DETAILS

Sigma Aldrich - 77887

Packaging
5 g in poly bottle