1-octylpiperazine

• ChemBase ID: 91281
• Molecular Formular: C12H26N2
• Molecular Mass: 198.34824
• Monoisotopic Mass: 198.20959884
• SMILES: N1(CCCCCCCC)CCNCC1
• Canonical SMILES: CCCCCCCCN1CCNCC1
• InChI: InChI=1S/C12H26N2/c1-2-3-4-5-6-7-10-14-11-8-13-9-12-14/h13H,2-12H2,1H3
• InChIKey: RRZDZQLIIMBIDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-octylpiperazine
• IUPAC Traditional name: 1-octylpiperazine
• Synonyms: 1-(n-Octyl)piperazine 97%; 1-Octylpiperazine; 1-辛基哌嗪

Database IDs

• CAS Number: 54256-45-0
• MDL Number: MFCD00958407
• PubChem SID: 24880332; 162077985
• PubChem CID: 2737099

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7127522
• LogD (pH = 7.4): 0.61972225
• Log P: 2.756415
• Molar Refractivity: 63.0211 cm^3
• Polarizability: 25.197851 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240-241 °C(lit.); 98-100°C
• Flash Point: 114.8 °F; 46 °C
• Density: 0.836 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4670(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H26N2

DETAILS

Sigma Aldrich - 566896

Packaging
1 g in glass bottle