4-tert-butyl-2-methylphenol

• ChemBase ID: 106900
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: Cc1cc(ccc1O)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1C)C(C)(C)C
• InChI: InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3
• InChIKey: SNKLPZOJLXDZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-methylphenol
• IUPAC Traditional name: 4-(T-butyl)-2-cresol
• Synonyms: 4-tert-BUTYL-O-CRESOL; 4-tert-Butyl-o-cresol; 4-tert-Butyl-2-methylphenol; 4-叔丁基-邻甲酚; 4-叔丁基-2-甲酚

Database IDs

• CAS Number: 98-27-1
• EC Number: 202-651-8
• MDL Number: MFCD00020047
• Beilstein Number: 1817502
• PubChem SID: 162087241; 24852161
• PubChem CID: 7379

CALCULATED PROPERTIES

• Acid pKa: 10.602423
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7281547
• LogD (pH = 7.4): 3.7278872
• Log P: 3.7281582
• Molar Refractivity: 51.746 cm^3
• Polarizability: 20.007011 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SK1578400
• European Hazard Symbols: Corrosive (C)
• UN Number: 2430
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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 3

Product Information

• Purity: ≥97.0% (GC)
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C11H16O

DETAILS

MP Biomedicals - 05201807

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 20330

Packaging
50, 250 g in glass bottle