1-[4-(2,5,5-trimethylhexan-2-yl)cyclohexyl]-1,4,7,10,13,16,19,22,25,28-decaoxatriacontan-30-ol; 1-[4-(2,5,5-trimethylhexan-2-yl)cyclohexyl]-1,4,7,10,13,16,19,22,25-nonaoxaheptacosan-27-ol

• ChemBase ID: 145732
• Molecular Formular: C68H136O21
• Molecular Mass: 1289.79484
• Monoisotopic Mass: 1288.95741137
• SMILES: CC(C)(C)CCC(C)(C)C1CCC(CC1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO.CC(C)(C)CCC(C)(C)C1CCC(CC1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOCCOC1CCC(CC1)C(CCC(C)(C)C)(C)C.OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1CCC(CC1)C(CCC(C)(C)C)(C)C
• InChI: InChI=1S/C35H70O11.C33H66O10/c1-34(2,3)10-11-35(4,5)32-6-8-33(9-7-32)46-31-30-45-29-28-44-27-26-43-25-24-42-23-22-41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36;1-32(2,3)10-11-33(4,5)30-6-8-31(9-7-30)43-29-28-42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34/h32-33,36H,6-31H2,1-5H3;30-31,34H,6-29H2,1-5H3
• InChIKey: FLXVMMNBMSGKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5,5-trimethylhexan-2-yl)cyclohexyl]-1,4,7,10,13,16,19,22,25,28-decaoxatriacontan-30-ol; 1-[4-(2,5,5-trimethylhexan-2-yl)cyclohexyl]-1,4,7,10,13,16,19,22,25-nonaoxaheptacosan-27-ol
• IUPAC Traditional name: 1-[4-(2,5,5-trimethylhexan-2-yl)cyclohexyl]-1,4,7,10,13,16,19,22,25,28-decaoxatriacontan-30-ol; 1-[4-(2,5,5-trimethylhexan-2-yl)cyclohexyl]-1,4,7,10,13,16,19,22,25-nonaoxaheptacosan-27-ol
• Synonyms: Polyoxyethylene branched nonylcyclohexyl ether; Triton™ N-101, reduced; 聚乙二醇单辛基苯基醚; Triton™ N-101，还原型

Database IDs

• CAS Number: 123359-41-1
• PubChem SID: 162239935; 24858298
• PubChem CID: 16211927

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 4.0503645
• LogD (pH = 7.4): 4.0503645
• Log P: 4.0503645
• Molar Refractivity: 180.7105 cm^3
• Polarizability: 72.0567 Å^3
• Polar Surface Area: 112.53 Å^2
• Rotatable Bonds: 65
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.468

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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

DETAILS

Sigma Aldrich - 303135

Packaging
5, 25 g in glass bottle
Legal Information
Triton is a trademark of The Dow Chemical Company or an affiliated company of Dow