1-[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl]-1,4,7,10,13,16,19-heptaoxahenicosan-21-ol

• ChemBase ID: 156228
• Molecular Formular: C28H56O8
• Molecular Mass: 520.73944
• Monoisotopic Mass: 520.39751875
• SMILES: CC(C)(C)CC(C)(C)C1CCC(CC1)OCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCOC1CCC(CC1)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C28H56O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h25-26,29H,6-24H2,1-5H3
• InChIKey: QQJNBKDKLMCALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl]-1,4,7,10,13,16,19-heptaoxahenicosan-21-ol
• IUPAC Traditional name: 1-[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl]-1,4,7,10,13,16,19-heptaoxahenicosan-21-ol
• Synonyms: 4-(1,1,3,3-Tetramethylbutyl)cyclohexyl-polyethylene glycol; Triton™ X-100, reduced form; Triton™ X-100, reduced

Database IDs

• CAS Number: 92046-34-9
• MDL Number: MFCD00167048
• PubChem SID: 162250366
• PubChem CID: 71312281

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.7467225
• LogD (pH = 7.4): 3.7467225
• Log P: 3.7467225
• Molar Refractivity: 142.979 cm^3
• Polarizability: 57.059685 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.030 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.470-1.473

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 3082 9/PG 3

Product Information

• Description: non-ionic
• Impurities: ≤1% water
• abs.: absorption0.5%/277 nm, H2O ≤0.25

DETAILS

Sigma Aldrich - 93424

Other Notes
Detergent with reduced fluorescence and UV absorption; otherwise it has similar properties as the unreduced form1
Legal Information
Triton is a trademark of The Dow Chemical Company or an affiliated company of Dow

Sigma Aldrich - 28468

Legal Information
Triton is a trademark of The Dow Chemical Company or an affiliated company of Dow