2-(4-tert-butylphenyl)ethan-1-ol

• ChemBase ID: 180227
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: C(c1ccc(cc1)CCO)(C)(C)C
• Canonical SMILES: OCCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3
• InChIKey: NZGMMENPUKHODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)ethan-1-ol
• IUPAC Traditional name: 2-(4-tert-butylphenyl)ethanol
• Synonyms: 2-(4-tert-butylphenyl)ethanol; 4-tert-Butylphenethyl alcohol; 2-(4-tert-Butylphenyl)ethanol; 2-(4-叔丁基苯)乙醇

Database IDs

• CAS Number: 5406-86-0
• EC Number: 410-020-5
• MDL Number: MFCD00236023
• Beilstein Number: 2246595
• PubChem SID: 164236137
• PubChem CID: 79410

CALCULATED PROPERTIES

• Acid pKa: 15.896019
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0396135
• LogD (pH = 7.4): 3.0396135
• Log P: 3.0396135
• Molar Refractivity: 56.2948 cm^3
• Polarizability: 21.8667 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35°C
• Boiling Point: 141-143°C/15mm
• Density: 0.975
• Refractive Index: 1.5209

Safety Information

• RTECS: SG7875000
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 41-48/22-62-51/53
• Safety Statements: 2-26-36/37/39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS08; GHS09
• GHS Hazard statements: H318-H361-H373-H411
• GHS Precautionary statements: P260-P280-P281-P305+P351+P338-P405-P501A

Product Information

• Purity: 96%