1,2-bis(hexadecyloxy)benzene

• ChemBase ID: 15937
• Molecular Formular: C38H70O2
• Molecular Mass: 558.9612
• Monoisotopic Mass: 558.53758148
• SMILES: c1(c(cccc1)OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOc1ccccc1OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-37-33-29-30-34-38(37)40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34H,3-28,31-32,35-36H2,1-2H3
• InChIKey: IEXKETVYEHZCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(hexadecyloxy)benzene
• IUPAC Traditional name: 1,2-bis(hexadecyloxy)benzene
• Synonyms: 1,2-Dihexadecyloxybenzene

Database IDs

• CAS Number: 151237-06-8
• MDL Number: MFCD06656504
• PubChem SID: 160979244
• PubChem CID: 14980185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 14.975349
• LogD (pH = 7.4): 14.975349
• Log P: 14.975349
• Molar Refractivity: 177.1556 cm^3
• Polarizability: 70.73825 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%