1,4-bis(2-ethylhexyl)benzene

• ChemBase ID: 142014
• Molecular Formular: C22H38
• Molecular Mass: 302.53712
• Monoisotopic Mass: 302.29735122
• SMILES: CCCCC(CC)Cc1ccc(cc1)CC(CC)CCCC
• Canonical SMILES: CCCCC(Cc1ccc(cc1)CC(CCCC)CC)CC
• InChI: InChI=1S/C22H38/c1-5-9-11-19(7-3)17-21-13-15-22(16-14-21)18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
• InChIKey: KGDLKOAYUABDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-ethylhexyl)benzene
• IUPAC Traditional name: 1,4-bis(2-ethylhexyl)benzene
• Synonyms: 1,4-Bis(2-ethylhexyl)benzene; 1,4-双(2-乙基己基)苯

Database IDs

• CAS Number: 87117-22-4
• MDL Number: MFCD06200711
• PubChem SID: 24882799; 162236246
• PubChem CID: 14981958

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.908951
• LogD (pH = 7.4): 8.908951
• Log P: 8.908951
• Molar Refractivity: 100.4496 cm^3
• Polarizability: 39.77968 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 190 °C/0.4 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.851 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4853(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: 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: 96%
• Linear Formula: C6H4[CH2CH(C2H5)(CH2)3CH3]2

DETAILS

Sigma Aldrich - 636738

Packaging
1, 5 g in glass bottle