2,6-dimethoxy-4-methylphenol

• ChemBase ID: 145085
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: Cc1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(C)cc(c1O)OC
• InChI: InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3
• InChIKey: ZFBNNSOJNZBLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-4-methylphenol
• IUPAC Traditional name: 2,6-dimethoxy-4-methylphenol
• Synonyms: 2,6-Dimethoxy-p-cresol; 4-Hydroxy-3,5-dimethoxytoluene; 2,6-Dimethoxy-4-methylphenol; 2,6-Dimethoxy-4-methylphenol; 4-Methyl-2,6-dimethoxyphenol; 2,6-二甲氧基-4-甲基苯酚; 4-甲基-2,6-二甲氧基苯酚

Database IDs

• CAS Number: 6638-05-7
• EC Number: 229-641-6
• MDL Number: MFCD00017289
• PubChem SID: 24877826; 162239295; 24901850
• PubChem CID: 240925
• FEMA ID: 3704
• Flavis Number: 4.053

CALCULATED PROPERTIES

• Acid pKa: 9.752903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8677353
• LogD (pH = 7.4): 1.8658496
• Log P: 1.8677593
• Molar Refractivity: 46.0065 cm^3
• Polarizability: 17.742386 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-42°C; 37-42 °C(lit.)
• Boiling Point: 144-146°C/12mm; 145-146 °C/14 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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: ≥97%; 95+%; 97%
• Grade: NI
• Linear Formula: CH3C6H2(OCH3)2OH

DETAILS

Sigma Aldrich - 531561

Packaging
25 g in glass bottle

Sigma Aldrich - W370401

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle