2-tert-butyl-4-ethylphenol

• ChemBase ID: 149621
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: CCc1ccc(c(c1)C(C)(C)C)O
• Canonical SMILES: CCc1ccc(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C12H18O/c1-5-9-6-7-11(13)10(8-9)12(2,3)4/h6-8,13H,5H2,1-4H3
• InChIKey: LZHCVNIARUXHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-ethylphenol
• IUPAC Traditional name: 2-(T-butyl)-4-ethylphenol
• Synonyms: 2-(tert-Butyl)-4-ethylphenol; 2-tert-Butyl-4-ethylphenol; 2-叔丁基-4-乙基苯酚

Database IDs

• CAS Number: 96-70-8
• EC Number: 202-526-8
• MDL Number: MFCD00069413
• PubChem SID: 24870308; 162243784
• PubChem CID: 7309

CALCULATED PROPERTIES

• Acid pKa: 10.940914
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.172725
• LogD (pH = 7.4): 4.1726027
• Log P: 4.1727266
• Molar Refractivity: 56.347 cm^3
• Polarizability: 21.852655 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32 °C(lit.)
• Boiling Point: 250 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.939 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2430
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2430 8/PG 3

Product Information

• Purity: 95+%; 99%
• Linear Formula: (CH3)3CC6H3(C2H5)OH

DETAILS

Sigma Aldrich - 465798

Packaging
25, 100 g in glass bottle