1,2-bis(octyloxy)benzene

• ChemBase ID: 151869
• Molecular Formular: C22H38O2
• Molecular Mass: 334.53592
• Monoisotopic Mass: 334.28718046
• SMILES: CCCCCCCCOc1ccccc1OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccccc1OCCCCCCCC
• InChI: InChI=1S/C22H38O2/c1-3-5-7-9-11-15-19-23-21-17-13-14-18-22(21)24-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
• InChIKey: FNLUIKNPCILERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(octyloxy)benzene
• IUPAC Traditional name: 1,2-bis(octyloxy)benzene
• Synonyms: 1,2-Bis(octyloxy)benzene; 1,2-二(辛氧基)苯

Database IDs

• CAS Number: 4956-41-6
• MDL Number: MFCD00216908
• PubChem SID: 162246015; 24880447
• PubChem CID: 2724920

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: 41.193 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 332-333 °C(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 0.904 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4840(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: C6H4(O(CH2)7CH3)2

DETAILS

Sigma Aldrich - 568465

Packaging
1 g in glass bottle