1,52-dihydroxy-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxadohexacontan-62-oic acid

• ChemBase ID: 154739
• Molecular Formular: C47H94O19
• Molecular Mass: 963.23786
• Monoisotopic Mass: 962.63893079
• SMILES: C(CCCCC(CCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O)CCCCC(=O)O
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCC(CCCCCCCCCC(=O)O)O
• InChI: InChI=1S/C47H94O19/c48-15-17-53-19-21-55-23-25-57-27-29-59-31-33-61-35-37-63-39-41-65-43-45-66-44-42-64-40-38-62-36-34-60-32-30-58-28-26-56-24-22-54-20-18-52-16-11-7-6-9-13-46(49)12-8-4-2-1-3-5-10-14-47(50)51/h46,48-49H,1-45H2,(H,50,51)
• InChIKey: CYAMZYIUAHNTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,52-dihydroxy-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxadohexacontan-62-oic acid
• IUPAC Traditional name: 1,52-dihydroxy-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxadohexacontan-62-oic acid
• Synonyms: Macrogol (15)-hydroxystearate; Polyethylene glycol (15)-hydroxystearate; Polyoxyethylated 12-hydroxystearic acid; Solutol® HS 15; Kolliphor® HS 15

Database IDs

• CAS Number: 70142-34-6
• PubChem SID: 162248877
• PubChem CID: 71311956

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 19
• H Donor: 3
• LogD (pH = 5.5): 2.517316
• LogD (pH = 7.4): 0.7581811
• Log P: 3.1731217
• Molar Refractivity: 250.9353 cm^3
• Polarizability: 99.63954 Å^3
• Polar Surface Area: 216.21 Å^2
• Rotatable Bonds: 61
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 272 °C; 521.6 °F
• pH: 5.0-7.0 (1 g/10 mL in H2O)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 24-37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Compostion: free macrogoly, 27.0-39.0%
• Ignition Residue: ≤0.3%
• Impurities: <10 ppm heavy metals; ≤0.50% water; ≤1 ppm ethylene oxide; ≤1 ppm nickel; ≤10 ppm dioxan; ≤5000 ppm acetic acid; ≤620 ppm diethylene glycol; ≤620 ppm ethylene glycol
• Acid Value: ≤1.0 mg KOH/g
• Iodine Value: ≤2.0 g I2/100 g
• Saponification Value: 53-63 mg KOH/g
• Hydroxyl Value: 90-110 mg KOH/g
• Peroxide value: ≤3.0 meq/kg

DETAILS

Sigma Aldrich - 42966

Application
Non-ionic solubilizer and emulsifier. Used in paste form by the pharma industry in human and veterinary injection formulations.
Other Notes
Kolliphor HS 15 is a non-ionic detergent obtained by reacting 15 moles of ethylene oxide with 1 mole of 12-hydroxy stearic acid.
Legal Information
Kolliphor is a registered trademark of BASF
Solutol is a registered trademark of BASF SE