(pentamethylphenyl)methanol

• ChemBase ID: 147251
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: Cc1c(c(c(c(c1C)C)CO)C)C
• Canonical SMILES: OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C12H18O/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h13H,6H2,1-5H3
• InChIKey: CMBCAWNOBIGGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentamethylphenyl)methanol
• IUPAC Traditional name: (pentamethylphenyl)methanol
• Synonyms: 2,3,4,5,6-Pentamethylbenzyl alcohol; 2,3,4,5,6-五甲基苯甲醇; 2,3,4,5,6-五甲基苄醇

Database IDs

• CAS Number: 484-66-2
• EC Number: 207-609-2
• MDL Number: MFCD00014421
• Beilstein Number: 2208765
• PubChem SID: 162241442; 24867613
• PubChem CID: 1241629

CALCULATED PROPERTIES

• Acid pKa: 15.149596
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.773003
• LogD (pH = 7.4): 3.773003
• Log P: 3.773003
• Molar Refractivity: 58.0799 cm^3
• Polarizability: 21.624308 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C; 159-163 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 99%
• Linear Formula: (CH3)5C6CH2OH

DETAILS

Sigma Aldrich - 440620

Packaging
1, 10 g in glass bottle