2-tert-butyl-4-methylphenol

• ChemBase ID: 108809
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: Cc1ccc(O)c(c1)C(C)(C)C
• Canonical SMILES: Cc1ccc(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3
• InChIKey: IKEHOXWJQXIQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-methylphenol
• IUPAC Traditional name: 2-(tert-butyl)-4-methylphenol
• Synonyms: 2-tert-BUTYL-4-METHYLPHENOL; 2-tert-Butyl-p-cresol; 2-tert-Butyl-4-methylphenol; 2-(tert-Butyl)-4-methylphenol; 2-叔丁基对甲酚; 2-叔丁基-4-甲基苯酚; 2-叔-丁基-4-甲基苯酚

Database IDs

• CAS Number: 2409-55-4
• EC Number: 219-314-6
• MDL Number: MFCD00002381
• Beilstein Number: 1817645
• PubChem SID: 162095662; 24892152; 24852128
• PubChem CID: 17004

CALCULATED PROPERTIES

• Acid pKa: 10.978577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7281568
• LogD (pH = 7.4): 3.7280443
• Log P: 3.7281582
• Molar Refractivity: 51.746 cm^3
• Polarizability: 20.007063 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 49-54°C; 50-52 °C; 50-52 °C(lit.)
• Boiling Point: 237°C; 244 °C(lit.)
• Flash Point: 100 °C; 105°C(221°F); 212 °F

Safety Information

• RTECS: GO7000000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 2430; UN2430
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34; 34-37; R:36/37/38
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H303-H313
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-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 3

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: (CH3)3CC6H3(CH3)OH

DETAILS

MP Biomedicals - 05208804

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B97208

Packaging
100, 500 g in glass bottle