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

• ChemBase ID: 5873
• Molecular Formular: C18H38O6
• Molecular Mass: 350.49072
• Monoisotopic Mass: 350.26683894
• SMILES: CCCCCCCCOCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C18H38O6/c1-2-3-4-5-6-7-9-20-11-13-22-15-17-24-18-16-23-14-12-21-10-8-19/h19H,2-18H2,1H3
• InChIKey: MJELOWOAIAAUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15-pentaoxatricosan-1-ol
• IUPAC Traditional name: 3,6,9,12,15-pentaoxatricosan-1-ol
• Synonyms: C8E5; Octyl pentaethylene glycol ether; Octylpentaglycol; Pentaethylene glycol monooctyl ether; 3,6,9,12,15-PENTAOXATRICOSAN-1-OL

Database IDs

• CAS Number: 19327-40-3
• MDL Number: MFCD00043032
• Beilstein Number: 1711907
• PubChem SID: 24898562; 160969300; 99444720
• PubChem CID: 159866

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3487191
• LogD (pH = 7.4): 2.3487191
• Log P: 2.3487191
• Molar Refractivity: 95.7564 cm^3
• Polarizability: 37.989067 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.43
• LOG S: -4.61
• Solubility (Water): 8.58e-03 g/l

PROPERTIES

Physical Property

• Density: 0.99 g/mL at 25 °C(lit.)

Safety Information

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

Product Information

• Description: non-ionic
• Linear Formula: CH3(CH2)7(OCH2CH2)5OH

DETAILS

DrugBank - DB08249

Drug information: experimental