3,6,9,12,15,18-hexaoxatriacontan-1-ol

• ChemBase ID: 130957
• Molecular Formular: C24H50O7
• Molecular Mass: 450.6496
• Monoisotopic Mass: 450.35565394
• SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C24H50O7/c1-2-3-4-5-6-7-8-9-10-11-13-26-15-17-28-19-21-30-23-24-31-22-20-29-18-16-27-14-12-25/h25H,2-24H2,1H3
• InChIKey: OJCFEGKCRWEVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18-hexaoxatriacontan-1-ol
• IUPAC Traditional name: 3,6,9,12,15,18-hexaoxatriacontan-1-ol
• Synonyms: Hexaethyleneglycol monododecyl ether solution; Hexaethyleneglycol monododecyl ether 1 mM solution; Detergent Screening Solution 18/Fluka kit no 66317; C12E6; Dodecylhexaglycol; Polyoxyethylene (6) lauryl ether; Hexaethylene glycol monododecyl ether

Database IDs

• CAS Number: 3055-96-7
• EC Number: 231-791-2; 221-282-3
• MDL Number: MFCD00042660
• Beilstein Number: 1715367
• PubChem SID: 162225235; 24849806; 24874134
• PubChem CID: 18282

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.080018
• LogD (pH = 7.4): 4.080018
• Log P: 4.080018
• Molar Refractivity: 125.2039 cm^3
• Polarizability: 49.721863 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: semisolid

Safety Information

• RTECS: MP4780500
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-50
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Description: non-ionic
• Cation Traces: Ca: ≤50 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cr: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤50 mg/kg; K: ≤50 mg/kg; Mg: ≤50 mg/kg; Mn: ≤50 mg/kg; Na: ≤50 mg/kg; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Product Line: BioXtra
• Linear Formula: CH3(CH2)11(OCH2CH2)6OH

DETAILS

Sigma Aldrich - 52044

Other Notes
Non-ionic surfactant which effectively releases histamine from rat peritoneal mast cells1