4-(2-methylbutan-2-yl)phenol

• ChemBase ID: 148066
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: CCC(C)(C)c1ccc(cc1)O
• Canonical SMILES: CCC(c1ccc(cc1)O)(C)C
• InChI: InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
• InChIKey: NRZWYNLTFLDQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylbutan-2-yl)phenol
• IUPAC Traditional name: tert-amylphenol
• Synonyms: 4-tert-Amylphenol; 4-tert-Amylphenol; 4-tert-Amylphenol; 4-(1,1-Dimethylpropyl)phenol; 4-tert-Pentylphenol; 对叔戊基苯酚; 4-叔戊基苯酚

Database IDs

• CAS Number: 80-46-6
• EC Number: 201-280-9
• MDL Number: MFCD00002369
• Merck Index: 147142
• PubChem SID: 162242244; 24849381
• PubChem CID: 6643

CALCULATED PROPERTIES

• Acid pKa: 10.233452
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6592975
• LogD (pH = 7.4): 3.658672
• Log P: 3.6593053
• Molar Refractivity: 51.3058 cm^3
• Polarizability: 20.086142 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-89 °C(lit.); 88-89°C
• Boiling Point: 254-256°C; 255 °C(lit.)
• Density: 0.962

Safety Information

• RTECS: SM6825000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2430; UN2430
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 21/22-34
• Safety Statements: 20-26-36/37/39-45-60; 26-27-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H318; H302-H312-H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2430 8/PG 2

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: 98%; 99%
• Linear Formula: C2H5C(CH3)2C6H4OH

DETAILS

Sigma Aldrich - 153842

Packaging
100 g in poly bottle
5 g in glass bottle