2,6-bis(2,2-dimethylpropyl)aniline

• ChemBase ID: 142432
• Molecular Formular: C16H27N
• Molecular Mass: 233.39228
• Monoisotopic Mass: 233.21434987
• SMILES: CC(C)(C)Cc1cccc(c1N)CC(C)(C)C
• Canonical SMILES: CC(Cc1cccc(c1N)CC(C)(C)C)(C)C
• InChI: InChI=1S/C16H27N/c1-15(2,3)10-12-8-7-9-13(14(12)17)11-16(4,5)6/h7-9H,10-11,17H2,1-6H3
• InChIKey: MVMYJQKKCVQHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(2,2-dimethylpropyl)aniline
• IUPAC Traditional name: 2,6-bis(2,2-dimethylpropyl)aniline
• Synonyms: 2,6-Bis(2,2-dimethylpropyl)benzeneamine; 2,6-Dineopentylaniline; 2,6-双(2,2-二甲基丙基)苯胺; 2,6-二新戊基苯胺

Database IDs

• CAS Number: 1196157-86-4
• MDL Number: MFCD15143637
• PubChem SID: 162236662
• PubChem CID: 66973757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.108734
• LogD (pH = 7.4): 5.1233797
• Log P: 5.12357
• Molar Refractivity: 77.2922 cm^3
• Polarizability: 29.802273 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 41-46 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H27N

DETAILS

Sigma Aldrich - 683078

Packaging
250 mg in glass bottle
Legal Information
Product of Kanata Chemical Technologies, Inc.