N-tert-butylcyclohexanamine

• ChemBase ID: 138802
• Molecular Formular: C10H21N
• Molecular Mass: 155.28044
• Monoisotopic Mass: 155.16739968
• SMILES: CC(C)(C)NC1CCCCC1
• Canonical SMILES: CC(NC1CCCCC1)(C)C
• InChI: InChI=1S/C10H21N/c1-10(2,3)11-9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3
• InChIKey: MTEWAFVECQBILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butylcyclohexanamine
• IUPAC Traditional name: N-tert-butylcyclohexanamine
• Synonyms: N-tert-Butylcyclohexylamine; N-叔丁基环己胺

Database IDs

• CAS Number: 51609-06-4
• EC Number: 257-320-0
• MDL Number: MFCD00075598
• Beilstein Number: 2689180
• PubChem SID: 162233053; 24863313
• PubChem CID: 103920

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5790726
• LogD (pH = 7.4): -0.41248825
• Log P: 2.6603518
• Molar Refractivity: 49.5132 cm^3
• Polarizability: 19.986317 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172-174 °C(lit.)
• Flash Point: 122 °F; 50 °C
• Density: 0.834 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2734
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• 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 2734 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: C6H11NHC(CH3)3