4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine

• ChemBase ID: 149302
• Molecular Formular: C13H26N2
• Molecular Mass: 210.35894
• Monoisotopic Mass: 210.20959884
• SMILES: C1CC(CCC1CC1CCC(CC1)N)N
• Canonical SMILES: NC1CCC(CC1)CC1CCC(CC1)N
• InChI: InChI=1S/C13H26N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h10-13H,1-9,14-15H2
• InChIKey: DZIHTWJGPDVSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine
• IUPAC Traditional name: 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine
• Synonyms: 4,4′-Diaminodicyclohexylmethane; 4,4′-Methylenebis(cyclohexylamine); 4,4'-Methylenebis(cyclohexylamine); 4,4'-Diaminodicyclohexylmethane, mixture of stereoisomers; 4,4′-二氨基二环己基甲烷; 4,4′-甲撑双环己烷胺; 4

Database IDs

• CAS Number: 1761-71-3
• EC Number: 217-168-8
• MDL Number: MFCD00001496
• Beilstein Number: 2079179
• PubChem SID: 162243470; 24862935
• PubChem CID: 15660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.042523
• LogD (pH = 7.4): -3.4724336
• Log P: 2.013367
• Molar Refractivity: 64.56 cm^3
• Polarizability: 26.303617 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 43°C
• Boiling Point: 325-327°C
• Flash Point: 159 °C; 159°C(318°F); 318.2 °F
• Density: 0.95 g/mL at 25 °C(lit.)
• Vapor Pressure: <0.1 mmHg ( 38 °C)

Safety Information

• RTECS: GX1530000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); Toxic (T)
• UN Number: 2928; UN2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 22-23-34-43-52/53; 22-35-43-48/22-51/53
• Safety Statements: 14-26-36/37/39-45-50-61; 26-36/37/39-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H373-H411; H330-H302-H317-H314-H318-H402-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310; P280-P273-P305+P351+P338-P309-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 2928 6.1/PG 2

Product Information

• Purity: ≥97.0% (GC); ≥98.0% (NT); 95%; 98+%
• Grade: purum; technical grade
• Linear Formula: CH2(C6H10NH2)2

DETAILS

Sigma Aldrich - 368849

Packaging
250 g in glass bottle

Sigma Aldrich - 32890

Components
trans-/trans ~50% (GC), cis-/trans ~40% (GC), cis-/cis ~10% (GC)