bis(6-aminohexyl)amine

• ChemBase ID: 4239
• Molecular Formular: C12H29N3
• Molecular Mass: 215.37876
• Monoisotopic Mass: 215.23614794
• SMILES: NCCCCCCNCCCCCCN
• Canonical SMILES: NCCCCCCNCCCCCCN
• InChI: InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2
• InChIKey: MRNZSTMRDWRNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(6-aminohexyl)amine
• IUPAC Traditional name: @bis(hexamethylene)triamine; bis(hexamethylene)triamine
• Synonyms: BIS(HEXAMETHYLENE)TRIAMINE; 6,6′-Iminodihexylamine; Bis(6-aminohexyl)amine; Bis(hexamethylene)triamine; 双(6-氨基己基)胺; 双(六亚甲基)三胺

Database IDs

• CAS Number: 143-23-7
• EC Number: 205-593-1
• MDL Number: MFCD00010448
• Beilstein Number: 2323517
• PubChem SID: 160967671; 24866405; 46507515
• PubChem CID: 8924

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -8.13968
• LogD (pH = 7.4): -7.054009
• Log P: 1.1460733
• Molar Refractivity: 68.017 cm^3
• Polarizability: 27.457893 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.86
• LOG S: -3.01
• Solubility (Water): 2.10e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 32-37 °C; 33-36 °C(lit.)
• Boiling Point: 163-165 °C/4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.85 g/mL at 20 °C(lit.); 0.879 g/mL at 25 °C; 0.931 g/mL at 25 °C
• Refractive Index: n20/D 1.49(lit.)
• Vapor Pressure: <0.01 mmHg ( 25 °C)

Safety Information

• RTECS: MO1186250
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (GC); 40%
• Grade: technical; technical grade
• Linear Formula: NH2(CH2)6NH(CH2)6NH2

DETAILS

DrugBank - DB04684

Drug information: experimental

Sigma Aldrich - 421960

Packaging
250 mL in glass bottle

Sigma Aldrich - 421987

Packaging
4 L in glass bottle
Legal Information
DuPont product