1,2-bis(hexyloxy)benzene

• ChemBase ID: 150483
• Molecular Formular: C18H30O2
• Molecular Mass: 278.4296
• Monoisotopic Mass: 278.2245802
• SMILES: CCCCCCOc1ccccc1OCCCCCC
• Canonical SMILES: CCCCCCOc1ccccc1OCCCCCC
• InChI: InChI=1S/C18H30O2/c1-3-5-7-11-15-19-17-13-9-10-14-18(17)20-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
• InChIKey: XNBVDORAKLGCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(hexyloxy)benzene
• IUPAC Traditional name: 1,2-bis(hexyloxy)benzene
• Synonyms: 1,2-Dihexyloxybenzene; 1,2-二己氧基苯

Database IDs

• CAS Number: 94259-20-8
• MDL Number: MFCD01863726
• PubChem SID: 24873569; 162244644
• PubChem CID: 4381602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.083976
• LogD (pH = 7.4): 6.083976
• Log P: 6.083976
• Molar Refractivity: 85.1356 cm^3
• Polarizability: 33.80862 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 143 °C/4 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.923 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6H4[O(CH2)5CH3]2

DETAILS

Sigma Aldrich - 514578

Packaging
10 g in glass bottle