4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine

• ChemBase ID: 145378
• Molecular Formular: C15H30N2
• Molecular Mass: 238.4121
• Monoisotopic Mass: 238.24089897
• SMILES: CC1CC(CCC1N)CC1CCC(C(C1)C)N
• Canonical SMILES: NC1CCC(CC1C)CC1CCC(C(C1)C)N
• InChI: InChI=1S/C15H30N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h10-15H,3-9,16-17H2,1-2H3
• InChIKey: IGSBHTZEJMPDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine
• IUPAC Traditional name: 4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine
• Synonyms: 4,4′-Methylenebis(2-methylcyclohexylamine), mixture of isomers; 4,4′-亚甲基双(2-甲基环己胺)，异构体混合物

Database IDs

• CAS Number: 6864-37-5
• EC Number: 229-962-1
• MDL Number: MFCD00075535
• PubChem SID: 162239584; 24862980
• PubChem CID: 91555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3136144
• LogD (pH = 7.4): -2.7862005
• Log P: 2.7433126
• Molar Refractivity: 73.5032 cm^3
• Polarizability: 29.996716 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-100 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.94 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.499(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N); Toxic (T)
• UN Number: 2927
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-23/24-35-51/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H314-H331-H411
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2927 6.1/PG 2

Product Information

• Purity: 99%
• Linear Formula: CH2[C6H9(CH3)NH2]2

DETAILS

Sigma Aldrich - 369500

Packaging
1 L in glass bottle
250 mL in glass bottle