[3-(aminomethyl)cyclohexyl]methanamine

• ChemBase ID: 149420
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: C1CC(CC(C1)CN)CN
• Canonical SMILES: NCC1CCCC(C1)CN
• InChI: InChI=1S/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2
• InChIKey: QLBRROYTTDFLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)cyclohexyl]methanamine
• IUPAC Traditional name: 1,3-cyclohexanedimethanamine
• Synonyms: 1,3-Bis(aminomethyl)cyclohexane; 1,3-Cyclohexanebis(methylamine), mixture of isomers; Cyclohexane-1,3-diyldimethanamine; 1,3-双(氨甲基)环己烷; 1,3-环己二甲胺（异构体混合物）

Database IDs

• CAS Number: 2579-20-6
• EC Number: 219-941-5
• MDL Number: MFCD00001522
• PubChem SID: 24850870; 162243585
• PubChem CID: 17406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.7383246
• LogD (pH = 7.4): -4.916021
• Log P: 0.3102368
• Molar Refractivity: 43.7216 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 106 °C; 222.8 °F
• Density: 0.945 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)

Safety Information

• RTECS: GU7000000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: 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 2735 8/PG 2

Product Information

• Purity: 95+%; 99%
• Linear Formula: C6H10(CH2NH2)2

DETAILS

Sigma Aldrich - 180467

Packaging
5, 100 g in glass bottle