1,4-bis(octyloxy)benzene

• ChemBase ID: 138655
• Molecular Formular: C22H38O2
• Molecular Mass: 334.53592
• Monoisotopic Mass: 334.28718046
• SMILES: CCCCCCCCOc1ccc(cc1)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)OCCCCCCCC
• InChI: InChI=1S/C22H38O2/c1-3-5-7-9-11-13-19-23-21-15-17-22(18-16-21)24-20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3
• InChIKey: KFQGWEDSKAPIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(octyloxy)benzene
• IUPAC Traditional name: 1,4-bis(octyloxy)benzene
• Synonyms: 1,4-Di(octyloxy)benzene

Database IDs

• CAS Number: 67399-94-4
• MDL Number: MFCD00090511
• PubChem SID: 162232906; 24879441
• PubChem CID: 2753490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.862251
• LogD (pH = 7.4): 7.862251
• Log P: 7.862251
• Molar Refractivity: 103.5396 cm^3
• Polarizability: 41.19046 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 56-59 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: [CH3(CH2)7O]2C6H4