methyl(6-{methyl[6-(methylamino)hexyl]amino}hexyl)amine

• ChemBase ID: 140674
• Molecular Formular: C15H35N3
• Molecular Mass: 257.4585
• Monoisotopic Mass: 257.28309814
• SMILES: CNCCCCCCN(C)CCCCCCNC
• Canonical SMILES: CNCCCCCCN(CCCCCCNC)C
• InChI: InChI=1S/C15H35N3/c1-16-12-8-4-6-10-14-18(3)15-11-7-5-9-13-17-2/h16-17H,4-15H2,1-3H3
• InChIKey: XFKPZJBVIVCMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(6-{methyl[6-(methylamino)hexyl]amino}hexyl)amine
• IUPAC Traditional name: methyl(6-{methyl[6-(methylamino)hexyl]amino}hexyl)amine
• Synonyms: N,N′,N′′-Trimethylbis(hexamethylene)triamine; N,N′,N′′-三甲基二(六亚甲基)三胺

Database IDs

• CAS Number: 86018-07-7
• MDL Number: MFCD00037068
• PubChem SID: 162234915; 24867042
• PubChem CID: 4357340

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.5546823
• LogD (pH = 7.4): -6.1629376
• Log P: 2.394282
• Molar Refractivity: 82.8609 cm^3
• Polarizability: 32.998276 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 112 °C; 233.6 °F
• Density: 0.857 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(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: 97%
• Linear Formula: CH3N[(CH2)6NHCH3]2

DETAILS

Sigma Aldrich - 431702

Packaging
25 mL in glass bottle