1-(4-methylphenyl)ethan-1-ol

• ChemBase ID: 111263
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: CC(O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(O)C
• InChI: InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3
• InChIKey: JESIHYIJKKUWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)ethan-1-ol
• IUPAC Traditional name: benzenemethanol, α,4-dimethyl-
• Synonyms: 1-(4-METHYLPHENYL)ETHANOL; 4,α-Dimethylbenzyl alcohol; Methyl p-tolyl carbinol; 1-(p-Tolyl)ethanol; alpha,4-Dimethylbenzyl alcohol; 1-(p-Tolyl)ethanol; 1-(4-Methylphenyl)ethanol; 4,α-二甲基苄醇; 二甲基苄醇; 1-(对甲苯基)乙醇; 1-(4-甲基苯基)乙醇

Database IDs

• CAS Number: 536-50-5
• EC Number: 208-637-8
• MDL Number: MFCD00016860
• Beilstein Number: 1857562
• Merck Index: 143237
• PubChem SID: 162096750; 24888997
• PubChem CID: 10817

CALCULATED PROPERTIES

• Acid pKa: 14.841352
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1358924
• LogD (pH = 7.4): 2.1358924
• Log P: 2.1358924
• Molar Refractivity: 42.3339 cm^3
• Polarizability: 16.405905 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218-220 °C(lit.); 218-220°C
• Flash Point: 107 °C; 107°C(225°F); 224.6 °F
• Density: 0.987; 0.987 g/mL at 20 °C(lit.)
• Refractive Index: 1.5230; n20/D 1.523

Safety Information

• RTECS: DO4565000
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%
• Empirical Formula (Hill Notation): C9H12O

DETAILS

MP Biomedicals - 05218412

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 90000

Packaging
100 mL in glass bottle