2,2,4-trimethylhexane-1,6-diamine; 2,4,4-trimethylhexane-1,6-diamine

• ChemBase ID: 143355
• Molecular Formular: C18H44N4
• Molecular Mass: 316.56876
• Monoisotopic Mass: 316.35659743
• SMILES: CC(CCN)CC(C)(C)CN.CC(CC(C)(C)CCN)CN
• Canonical SMILES: NCCC(CC(CN)C)(C)C.NCCC(CC(CN)(C)C)C
• InChI: InChI=1S/2C9H22N2/c1-8(7-11)6-9(2,3)4-5-10;1-8(4-5-10)6-9(2,3)7-11/h2*8H,4-7,10-11H2,1-3H3
• InChIKey: IXIXPOVPUKTPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethylhexane-1,6-diamine; 2,4,4-trimethylhexane-1,6-diamine
• IUPAC Traditional name: 2,2,4-trimethylhexane-1,6-diamine; 2,4,4-trimethylhexane-1,6-diamine
• Synonyms: 1,6-Diamino-2,2,4(2,4,4)-trimethylhexane; 2,2,4(2,4,4)-Trimethyl-1,6-hexanediamine; 1,6-二氨基-2,2,4(2,4,4)-三甲基己烷; 2,2,4(2,4,4)-三甲基-1,6-己二胺

Database IDs

• CAS Number: 25620-58-0
• EC Number: 247-134-8
• MDL Number: MFCD00192540
• PubChem SID: 162237575
• PubChem CID: 12546508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.965519
• LogD (pH = 7.4): -3.9310436
• Log P: 1.0740099
• Molar Refractivity: 49.9989 cm^3
• Polarizability: 20.399456 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 232 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.867 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2327
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34-43-52/53
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2327 8/PG 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H22N2

DETAILS

Sigma Aldrich - 722650

Packaging
250 mL in glass bottle