bis(6-aminohexyl)amine

• ChemBase ID: 137526
• Molecular Formular: C12H29N3
• Molecular Mass: 216.3721689
• Monoisotopic Mass: 216.23318284
• SMILES: C(CCC[15NH]CCCCCCN)CCN
• Canonical SMILES: NCCCCCC[15NH]CCCCCCN
• InChI: InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2/i15+1
• InChIKey: MRNZSTMRDWRNNR-XPOOIHDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(6-aminohexyl)amine
• IUPAC Traditional name: bis(hexamethylene)triamine
• Synonyms: Bis(hexamethylene)triamine-8-15N; 双六甲基三胺-8-15N

Database IDs

• MDL Number: MFCD01075617
• PubChem SID: 162231788
• PubChem CID: 71310054

CALCULATED PROPERTIES

• 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

PROPERTIES

Physical Property

• Melting Point: 33-36 °C(lit.)
• Boiling Point: 163-165 °C/4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 3
• 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
• RID/ADR: UN 3259 8/PG 2

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 216.35 by atom % calculation
• Linear Formula: H2N(CH2)615NH(CH2)6NH2

DETAILS

Sigma Aldrich - 491934

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.