1,4-bis(decyloxy)benzene

• ChemBase ID: 152957
• Molecular Formular: C26H46O2
• Molecular Mass: 390.64224
• Monoisotopic Mass: 390.34978071
• SMILES: CCCCCCCCCCOc1ccc(cc1)OCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCOc1ccc(cc1)OCCCCCCCCCC
• InChI: InChI=1S/C26H46O2/c1-3-5-7-9-11-13-15-17-23-27-25-19-21-26(22-20-25)28-24-18-16-14-12-10-8-6-4-2/h19-22H,3-18,23-24H2,1-2H3
• InChIKey: MMGPQYJNRFGRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(decyloxy)benzene
• IUPAC Traditional name: 1,4-bis(decyloxy)benzene
• Synonyms: 1,4-Bis(decyloxy)benzene; 1,4-双(癸氧基)苯

Database IDs

• CAS Number: 129236-97-1
• MDL Number: MFCD01846569
• PubChem SID: 162247099; 24880865
• PubChem CID: 2753492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.640525
• LogD (pH = 7.4): 9.640525
• Log P: 9.640525
• Molar Refractivity: 121.9436 cm^3
• Polarizability: 48.575947 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-70 °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)9O)2C6H4

DETAILS

Sigma Aldrich - 576514

Packaging
25 g in poly bottle