(2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine hydrate

• ChemBase ID: 140699
• Molecular Formular: C6H20N4O
• Molecular Mass: 164.2492
• Monoisotopic Mass: 164.16371128
• SMILES: C(CNCCNCCN)N.O
• Canonical SMILES: NCCNCCNCCN.O
• InChI: InChI=1S/C6H18N4.H2O/c7-1-3-9-5-6-10-4-2-8;/h9-10H,1-8H2;1H2
• InChIKey: XJFQPBHOGJVOHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine hydrate
• IUPAC Traditional name: trien hydrate
• Synonyms: Triethylenetetramine hydrate; 三亚乙基四胺 水合物

Database IDs

• CAS Number: 305808-21-3
• EC Number: 203-950-6
• MDL Number: MFCD00149562
• PubChem SID: 24855713; 162234940
• PubChem CID: 16211736

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -9.501732
• LogD (pH = 7.4): -6.2998686
• Log P: -2.1512494
• Molar Refractivity: 43.3174 cm^3
• Polarizability: 17.900114 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48 °C(lit.)
• Boiling Point: 272 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Vapor Pressure: <0.01 mmHg ( 20 °C)
• Vapor Density: ~5 (vs air)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2259
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 21-34-43-52/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H314-H317-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2259 8/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Linear Formula: NH2CH2CH2(NHCH2CH2)2NH2 · xH2O

DETAILS

Sigma Aldrich - 259535

Packaging
25, 100 g in glass bottle