(4-tert-butylphenyl)methanol

• ChemBase ID: 87633
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: OCc1ccc(cc1)C(C)(C)C
• Canonical SMILES: OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H16O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
• InChIKey: FVEINXLJOJPHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylphenyl)methanol
• IUPAC Traditional name: 4-tert-butylbenzyl alcohol
• Synonyms: 4-tert-Butylbenzyl alcohol 98%; 4-tert-Butylbenzyl alcohol; (4-(tert-Butyl)phenyl)methanol; 4-叔丁基苯甲醇; 4-叔丁基苄醇

Database IDs

• CAS Number: 877-65-6
• EC Number: 212-894-1
• MDL Number: MFCD00004662
• Beilstein Number: 1860665
• PubChem SID: 162074673; 24851104
• PubChem CID: 13416

CALCULATED PROPERTIES

• Acid pKa: 15.044828
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7509522
• LogD (pH = 7.4): 2.7509522
• Log P: 2.7509522
• Molar Refractivity: 51.5398 cm^3
• Polarizability: 20.096615 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-140°C/20mm; 139-141°C/20mm; 140 °C/20 mmHg(lit.)
• Flash Point: 110 °C; 128°C(262°F); 230 °F
• Density: 0.928; 0.928 g/mL at 25 °C(lit.); 0.945
• Refractive Index: 1.517; 1.5170; n20/D 1.517(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CC6H4CH2OH

DETAILS

Sigma Aldrich - 184268

Packaging
25 g in glass bottle