3,6,9,12,15-pentaoxahenicosan-1-ol

• ChemBase ID: 155102
• Molecular Formular: C16H34O6
• Molecular Mass: 322.43756
• Monoisotopic Mass: 322.23553881
• SMILES: CCCCCCOCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C16H34O6/c1-2-3-4-5-7-18-9-11-20-13-15-22-16-14-21-12-10-19-8-6-17/h17H,2-16H2,1H3
• InChIKey: SCRHZMGASXVJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15-pentaoxahenicosan-1-ol
• IUPAC Traditional name: 3,6,9,12,15-pentaoxahenicosan-1-ol
• Synonyms: C6E5; Hexyl pentaethylene glycol ether; Hexylpentaglycol; Polyoxyethylene (5) hexyl ether; Pentaethylene glycol monohexyl ether

Database IDs

• CAS Number: 86674-95-5
• MDL Number: MFCD00077944
• Beilstein Number: 1911328
• PubChem SID: 24898547; 162249240
• PubChem CID: 174564

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4595817
• LogD (pH = 7.4): 1.4595817
• Log P: 1.4595817
• Molar Refractivity: 86.5544 cm^3
• Polarizability: 34.320145 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >90% (GC)
• Description: non-ionic
• Linear Formula: CH3(CH2)5(OCH2CH2)5OH