3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol

• ChemBase ID: 134123
• Molecular Formular: C30H62O10
• Molecular Mass: 582.80728
• Monoisotopic Mass: 582.43429818
• SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3
• InChIKey: ONJQDTZCDSESIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol
• IUPAC Traditional name: polidocanol
• Synonyms: Dodecyl nonaethylene glycol ether; Dodecylnonaglycol; Polidocanol; Polyoxyethylene (9) lauryl ether; Nonaethylene glycol monododecyl ether; C12E9; Detergent Screening Solution 23/Fluka kit no 66317; Nonaethyleneglycol monododecyl ether solution; Nonaethyleneglycol monododecyl ether 1 mM solution

Database IDs

• CAS Number: 3055-99-0
• EC Number: 221-284-4; 231-791-2
• MDL Number: MFCD00043375
• Beilstein Number: 1895308
• PubChem SID: 24899047; 24865622; 162228400
• PubChem CID: 656641

CALCULATED PROPERTIES

• Polarizability: 62.882458 Å^3
• Polar Surface Area: 103.3 Å^2
• Rotatable Bonds: 37
• Lipinski's Rule of Five: false
• Acid pKa: 15.121156
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 3.9390917
• LogD (pH = 7.4): 3.9390917
• Log P: 3.9390917
• Molar Refractivity: 158.3344 cm^3

PROPERTIES

Physical Property

• Critical Micelle Concentration: 0.08
• Aggregation Number of Micelle: 110

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Description: non-ionic
• Mol. Weight: average mol wt 64,000