3,6,9,12,15,18,21-heptaoxatritriacontan-1-ol

• ChemBase ID: 153482
• Molecular Formular: C26H54O8
• Molecular Mass: 494.70216
• Monoisotopic Mass: 494.38186869
• SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3
• InChIKey: DWHIUNMOTRUVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21-heptaoxatritriacontan-1-ol
• IUPAC Traditional name: 3,6,9,12,15,18,21-heptaoxatritriacontan-1-ol
• Synonyms: C12E7; Dodecylheptaglycol; Polyoxyethylene (7) lauryl ether; Heptaethylene glycol monododecyl ether

Database IDs

• CAS Number: 3055-97-8
• EC Number: 221-283-9
• MDL Number: MFCD00043065
• Beilstein Number: 1916066
• PubChem SID: 24873829; 162247621
• PubChem CID: 76459

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.033043
• LogD (pH = 7.4): 4.033043
• Log P: 4.033043
• Molar Refractivity: 136.2474 cm^3
• Polarizability: 54.107655 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

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)7OH

DETAILS

Sigma Aldrich - 51554

Other Notes
Non-ionic detergent. Can be utilised as a source of C and energy by an organism isolated from activated sludge1