(2,4,6-trimethylphenyl)methanol

• ChemBase ID: 149749
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: Cc1cc(c(c(c1)C)CO)C
• Canonical SMILES: OCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H14O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3
• InChIKey: LODDFDHPSIYCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trimethylphenyl)methanol
• IUPAC Traditional name: (2,4,6-trimethylphenyl)methanol
• Synonyms: 2,4,6-Trimethylbenzyl alcohol; (2,4,6-trimethylphenyl)methanol; 2-(Hydroxymethyl)mesitylene; 2,4,6-三甲基苄醇; 2,4,6-三甲基苯甲醇

Database IDs

• CAS Number: 4170-90-5
• EC Number: 224-032-1
• MDL Number: MFCD00014422
• Beilstein Number: 1862608
• PubChem SID: 162243911; 24851499
• PubChem CID: 20139

CALCULATED PROPERTIES

• Acid pKa: 15.092609
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7461603
• LogD (pH = 7.4): 2.7461603
• Log P: 2.7461603
• Molar Refractivity: 47.9975 cm^3
• Polarizability: 18.093075 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89°C; 86 - 88°C; 87-89 °C(lit.)
• Boiling Point: 140 °C/15 mmHg(lit.); 140°C/15mm
• Hydrophobicity(logP): 2.501

Safety Information

• RTECS: DP1402000
• German water hazard class: 2
• TSCA Listed: 否
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98+%; 99%
• Linear Formula: (CH3)3C6H2CH2OH

DETAILS

Sigma Aldrich - 191639

Packaging
5 g in glass bottle