4-(2,4,4-trimethylpentan-2-yl)phenol; ethane-1,2-diol; formaldehyde

• ChemBase ID: 133127
• Molecular Formular: C17H30O4
• Molecular Mass: 298.4177
• Monoisotopic Mass: 298.21440944
• SMILES: CC(C)(C)CC(C)(C)c1ccc(cc1)O.C=O.C(CO)O
• Canonical SMILES: CC(c1ccc(cc1)O)(CC(C)(C)C)C.OCCO.O=C
• InChI: InChI=1S/C14H22O.C2H6O2.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;3-1-2-4;1-2/h6-9,15H,10H2,1-5H3;3-4H,1-2H2;1H2
• InChIKey: GWJOFBXSBDVUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,4-trimethylpentan-2-yl)phenol; ethane-1,2-diol; formaldehyde
• IUPAC Traditional name: 4-tert-octylphenol; ethylene glycol; formaldehyde
• Synonyms: 4-(1,1,3,3-Tetramethylbutyl)phenol polymer with formaldehyde and oxirane; Tyloxapol

Database IDs

• CAS Number: 25301-02-4
• MDL Number: MFCD00149002
• PubChem SID: 24900557; 24899881; 162227404
• PubChem CID: 16219992

CALCULATED PROPERTIES

• Acid pKa: 10.230071
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6909323
• LogD (pH = 7.4): 4.690302
• Log P: 4.6909404
• Molar Refractivity: 64.9305 cm^3
• Polarizability: 25.625986 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Critical Micelle Concentration: 0.018 mM
• Transition Temperature: cloud point 94.3 °C

Safety Information

• RTECS: SM9750000
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Ignition Residue: <1.0%
• Description: non-ionic
• Impurities: <0.0005% Phosphorus (P)
• Cation Traces: Al: <0.0005%; Ca: <0.0005%; Cu: <0.0005%; Fe: <0.001%; K: <0.005%; Mg: <0.0005%; Na: <0.5%; NH4+: <0.05%; Pb: <0.001%; Zn: <0.0005%
• Antion Traces: chloride (Cl-): <0.05%; sulfate (SO42-): <0.6%
• Quality Level: PREMIUM

DETAILS

Sigma Aldrich - T8761

General description
A nonionic liquid polymer of the alkyl aryl polyether alcohol type. Used as a surfactant.
包装
50 g in glass bottle

Sigma Aldrich - T0307

General description
A nonionic liquid polymer of the alkyl aryl polyether alcohol type. Used as a surfactant.
包装
5, 10, 50 g in glass bottle