2,6-bis(hydroxymethyl)-4-methylphenol

• ChemBase ID: 79640
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: Oc1c(cc(cc1CO)C)CO
• Canonical SMILES: OCc1cc(C)cc(c1O)CO
• InChI: InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3
• InChIKey: KUMMBDBTERQYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(hydroxymethyl)-4-methylphenol
• IUPAC Traditional name: 2,6-bis(hydroxymethyl)-4-methylphenol
• Synonyms: 2-Hydroxy-5-methyl-1,3-benzenedimethanol; (2-Hydroxy-5-methyl-1,3-phenylene)dimethanol; 2,6-Bis(hydroxymethyl)-4-methylphenol 97%; 2,6-di(hydroxymethyl)-4-methylphenol; 2,6-Bis(hydroxymethyl)-p-cresol; 2,6-Bis(hydroxymethyl)-p-cresol; 2,6-Bis(hydroxymethyl)-p-cresol; 2,6-DIMETHYLOL-p-CRESOL; 2,6-双(羟基甲基)-对-甲酚; 2,6-双(羟甲基)-对甲酚

Database IDs

• CAS Number: 91-04-3
• EC Number: 202-036-4
• MDL Number: MFCD00004619
• Beilstein Number: 1240237
• PubChem SID: 162044403; 24853637
• PubChem CID: 7039

CALCULATED PROPERTIES

• Acid pKa: 10.659863
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.64839935
• LogD (pH = 7.4): 0.64816517
• Log P: 0.64840233
• Molar Refractivity: 46.7119 cm^3
• Polarizability: 17.617008 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-126°C; 128-130 °C(lit.)
• Vapor Density: 5.8 (vs air)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: CZ6440000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; 26-37/39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Impurities: <3% sodium hydroxide
• Linear Formula: CH3C6H2(CH2OH)2OH

DETAILS

Sigma Aldrich - 227528

Packaging
25, 100, 250 g in glass bottle