(3,3,4,4-2H4)hexane-1,6-diamine

• ChemBase ID: 134801
• Molecular Formular: C6H16N2
• Molecular Mass: 116.20464
• Monoisotopic Mass: 116.13134852
• SMILES: C(CCN)CCCN
• 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: (3,3,4,4-^2H₄)hexane-1,6-diamine
• IUPAC Traditional name: (3,3,4,4-^2H₄)hexane-1,6-diamine
• Synonyms: 1,6-Hexane-3,3,4,4-d4-diamine; Hexamethylene-3,3,4,4-d4-diamine; 1,6-Diaminohexane-3,3,4,4-d4; 1,6-己烷-3,3,4,4-d4-二胺; 六亚甲基-3,3,4,4-d4-二胺; 1,6-二氨基己烷-3,3,4,4-d4

Database IDs

• CAS Number: 115797-53-0
• MDL Number: MFCD00190456
• PubChem SID: 162229077; 24881190
• PubChem CID: 16217384

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

• Melting Point: 42-45 °C(lit.)
• Boiling Point: 204-205 °C(lit.)
• Flash Point: 176 °F; 80 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2280
• German water hazard class: 3
• 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 120.16 by atom % calculation
• Linear Formula: H2N(CH2)2(CD2)2(CH2)2NH2

DETAILS

Sigma Aldrich - 587796

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.