2-tert-butyl-6-methylphenol

• ChemBase ID: 106906
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: Cc1cccc(c1O)C(C)(C)C
• Canonical SMILES: Cc1cccc(c1O)C(C)(C)C
• InChI: InChI=1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3
• InChIKey: BKZXZGWHTRCFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-methylphenol
• IUPAC Traditional name: 2-tert-butyl-6-methylphenol
• Synonyms: 6-tert-BUTYL-2-METHYLPHENOL; 6-tert-Butyl-o-cresol; 2-tert-Butyl-6-methyl-phenol; 2-(tert-Butyl)-6-methylphenol; 6-叔丁基邻甲酚; 2-叔丁基-6-甲基苯酚

Database IDs

• CAS Number: 2219-82-1
• EC Number: 218-734-7
• MDL Number: MFCD00002239
• Beilstein Number: 1862362
• PubChem SID: 162087722; 24892158
• PubChem CID: 16678

CALCULATED PROPERTIES

• Acid pKa: 10.996521
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7281568
• LogD (pH = 7.4): 3.7280488
• Log P: 3.7281582
• Molar Refractivity: 51.746 cm^3
• Polarizability: 20.008577 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-27 °C(lit.); 30-32°C
• Boiling Point: 230 °C(lit.); 230°C
• Flash Point: 107 °C; 224.6 °F
• Density: 0.967 g/mL at 25 °C(lit.); 0.970 g/ml
• Refractive Index: n20/D 1.519(lit.)

Safety Information

• RTECS: SK1578200
• European Hazard Symbols: Corrosive (C)
• UN Number: 2430
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34; R:34
• Safety Statements: 26-28-36/37/39-45; S:26-27/28-36/37/39-46-64
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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: human ... GABRA1(2554)

Product Information

• Purity: ≥98.0% (GC); ≥99%; 95+%; 97%; 99%
• Grade: purum
• Linear Formula: (CH3)3CC6H3(CH3)OH

DETAILS

MP Biomedicals - 05201828

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B97607

Packaging
5, 100 g in glass bottle