(2H12)hexane-1,6-diamine

• ChemBase ID: 136854
• Molecular Formular: C6H16N2
• Molecular Mass: 116.20464
• Monoisotopic Mass: 116.13134852
• SMILES: C(CCCN)CCN
• Canonical SMILES: NCCCCCCN
• InChI: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
• InChIKey: NAQMVNRVTILPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₂)hexane-1,6-diamine
• IUPAC Traditional name: (^2H₁₂)hexane-1,6-diamine
• Synonyms: 1,6-Hexane-d12-diamine; Hexamethylene-d12-diamine; 1,6-Diaminohexane-d12; 1,6-Diamino-n-hexane-d12; 1,6-Hexylenediamine-d12; Advancure-12; HMDA-d12; Hexamethylenediamine-d12; Hexylenediamine-d12; Hi Perm-d12; RT Advancure; HD-d12; α,ω-Hexanediamine-d12; 1,6-Diaminohexane-d12

Database IDs

• CAS Number: 124405-63-6; 284474-80-2
• MDL Number: MFCD00190457
• PubChem SID: 162231122
• PubChem CID: 71309996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.003959
• LogD (pH = 7.4): -5.1644053
• Log P: 0.044017065
• Molar Refractivity: 36.5806 cm^3
• Polarizability: 14.858968 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 120-124°C; 42-45 °C(lit.)
• Boiling Point: 204-205 °C(lit.)
• Flash Point: 176 °F; 80 °C
• Mass Shift: M+12

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere
• European Hazard Symbols: Corrosive (C)
• UN Number: 2280
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 21/22-34-37
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2280 8/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 128.04 by atom % calculation
• Linear Formula: H2NCD2(CD2)4CD2NH2

DETAILS

Toronto Research Chemicals - D416172

A labelled intermediate in the manufacturing of Nylon.