butyl[6-(butylamino)hexyl]amine

• ChemBase ID: 126968
• Molecular Formular: C14H32N2
• Molecular Mass: 228.41728
• Monoisotopic Mass: 228.25654903
• SMILES: CCCCNCCCCCCNCCCC
• Canonical SMILES: CCCCNCCCCCCNCCCC
• InChI: InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3
• InChIKey: VZRUGPJUVWRHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[6-(butylamino)hexyl]amine
• IUPAC Traditional name: butyl[6-(butylamino)hexyl]amine
• Synonyms: N,N′-Dibutylhexamethylenediamine; N,N’-Dibutylhexanediamine; N,N′-Di-n-butyl-1,6-hexanediamine; Dibutylhexamethylenediamine; N,N′-Dibutyl-1,6-hexanediamine; N,N′-二丁基-1,6-己二胺

Database IDs

• CAS Number: 4835-11-4
• EC Number: 225-417-7
• MDL Number: MFCD00015233
• PubChem SID: 162221291; 24869784
• PubChem CID: 20972
• Chemspider ID: 19729
• Wikipedia Title: Dibutylhexamethylenediamine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9185865
• LogD (pH = 7.4): -2.4267087
• Log P: 3.5569758
• Molar Refractivity: 73.877 cm^3
• Polarizability: 29.634129 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Boiling Point: 131 - 133°C (at 4 hPa); 131-133 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.821 g/mL at 25 °C(lit.); 821 mg mL^-1
• Refractive Index: 1.451; n20/D 1.451(lit.)

Safety Information

• RTECS: MO1250000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-26-34; r14, r26, r34
• Safety Statements: 23-26-36/37/39-45; s26, s36/37/39, s45
• GHS Pictograms: GHS corrosion; GHS skull and crossbones; GHS05; GHS06
• GHS Signal Word: DANGER; Danger
• GHS Hazard statements: 314, 330; H314-H330
• GHS Precautionary statements: 260, 280, 284, 305+351+338, 310; P260-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 98%
• Linear Formula: [(CH2)3NH(CH2)3CH3]2