3,6,9,12-tetraazatetradecane-1,14-diamine

• ChemBase ID: 146105
• Molecular Formular: C10H28N6
• Molecular Mass: 232.36952
• Monoisotopic Mass: 232.23754493
• SMILES: C(CNCCNCCNCCNCCN)N
• Canonical SMILES: NCCNCCNCCNCCNCCN
• InChI: InChI=1S/C10H28N6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h13-16H,1-12H2
• InChIKey: LSHROXHEILXKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12-tetraazatetradecane-1,14-diamine
• IUPAC Traditional name: pentaethylenehexamine
• Synonyms: 3,6,9,12-Tetraazatetradecane-1,14-diamine; Pentaethylenehexamine; 3,6,9,12-四氮杂十四烷基-1,14-二胺; 五乙烯六胺

Database IDs

• CAS Number: 4067-16-7
• EC Number: 223-775-9
• MDL Number: MFCD00008167
• Beilstein Number: 1768042
• PubChem SID: 24857609; 162240304; 24886993
• PubChem CID: 19990

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -13.186877
• LogD (pH = 7.4): -8.604112
• Log P: -2.8800564
• Molar Refractivity: 68.7662 cm^3
• Polarizability: 28.327291 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 0.95 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5096(lit.)

Safety Information

• RTECS: RZ2680000
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34-43-50/53
• Safety Statements: 26-36/37/39-45-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310-P501
• 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: 80-90% (T)
• Grade: technical; technical grade
• Linear Formula: NH2CH2CH2NH(CH2CH2NH)3CH2CH2NH2

DETAILS

Sigma Aldrich - 292753

Packaging
1 L in glass bottle
250 mL in glass bottle