hexyl(2-{hexyl[2-(hexylamino)ethyl]amino}ethyl)amine

• ChemBase ID: 145856
• Molecular Formular: C22H49N3
• Molecular Mass: 355.64456
• Monoisotopic Mass: 355.39264858
• SMILES: CCCCCCNCCN(CCCCCC)CCNCCCCCC
• Canonical SMILES: CCCCCCN(CCNCCCCCC)CCNCCCCCC
• InChI: InChI=1S/C22H49N3/c1-4-7-10-13-16-23-18-21-25(20-15-12-9-6-3)22-19-24-17-14-11-8-5-2/h23-24H,4-22H2,1-3H3
• InChIKey: QHVDQQBHZSMNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl(2-{hexyl[2-(hexylamino)ethyl]amino}ethyl)amine
• IUPAC Traditional name: hexyl(2-{hexyl[2-(hexylamino)ethyl]amino}ethyl)amine
• Synonyms: N,N′,N′′-Trihexyldiethylenetriamine; N,N′,N′′-三己基二乙烯三胺

Database IDs

• CAS Number: 250787-15-6
• MDL Number: MFCD02683525
• PubChem SID: 162240057; 24874239
• PubChem CID: 4121730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38730875
• LogD (pH = 7.4): 0.80908763
• Log P: 6.1004715
• Molar Refractivity: 114.6637 cm^3
• Polarizability: 45.92652 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 145 °C/0.04 mmHg(lit.)
• Density: 0.837 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-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 3

Product Information

• Purity: 99.99%
• Linear Formula: CH3(CH2)5N[CH2CH2NH(CH2)5CH3]2

DETAILS

Sigma Aldrich - 521981

Packaging
1, 5 mL in glass bottle