N,N-dihexylaniline

• ChemBase ID: 149581
• Molecular Formular: C18H31N
• Molecular Mass: 261.44544
• Monoisotopic Mass: 261.24565
• SMILES: CCCCCCN(CCCCCC)c1ccccc1
• Canonical SMILES: CCCCCCN(c1ccccc1)CCCCCC
• InChI: InChI=1S/C18H31N/c1-3-5-7-12-16-19(17-13-8-6-4-2)18-14-10-9-11-15-18/h9-11,14-15H,3-8,12-13,16-17H2,1-2H3
• InChIKey: DGYRVXQIGUEFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dihexylaniline
• IUPAC Traditional name: N,N-dihexylaniline
• Synonyms: N,N-Di-N-hexylaniline; N,N-Dihexylbenzenamine; N,N-二-N-己基苯胺

Database IDs

• CAS Number: 4430-09-5
• MDL Number: MFCD03427070
• PubChem SID: 162243744; 24878814
• PubChem CID: 138236

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.780318
• LogD (pH = 7.4): 6.484208
• Log P: 6.5073624
• Molar Refractivity: 86.6378 cm^3
• Polarizability: 33.660362 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 165 °C/2 mmHg(lit.)
• Density: 0.89 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.507(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (C6H13)2NC6H5

DETAILS

Sigma Aldrich - 545171

Packaging
5 g in glass bottle