2,3,6-Trimethylphenol

• CAS: 2416-94-6
• Catalog Number: ACM2416946
• Category: Main Products
• Molecular Weight: 136.19
• Molecular Formula: C9H12O
• Synonyms: 3-Hydroxypseudocumene
• IUPAC Name: 2,3,6-trimethylphenol
• Canonical SMILES: CC1=C(C(=C(C=C1)C)O)C
• InChI Key: QQOMQLYQAXGHSU-UHFFFAOYSA-N
• Boiling Point: 215 °C at 760 mmHg
• Melting Point: 59-62°C
• Flash Point: 100°C
• Density: 0.996 g/cm³
• Appearance: White or yellow
• Assay: 0.9999
• Complexity: 111
• Defined Atom Stereocenter Count: 0
• EC Number: 219-330-3
• Exact Mass: 136.0888
• Formal Charge: 0
• Hazard Statements: C,Xi
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 1
• Hydrogen Bond Donor Count: 1
• Isotope Atom Count: 0
• Monoisotopic Mass: 136.0888
• Packaging: 1 kg
• Packing Group: III
• Refractive Index: 1.368 (20°C)
• Rotatable Bond Count: 0
• Safety Description: 26-39-24/25-45-36/37/39-36/37
• Storage Conditions: Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
• Supplemental Hazard Statements: H315-H317-H318-H314
• Symbol: GHS07,GHS05
• Topological Polar Surface Area: 20.2 Ų
• WGK Germany: 1
• XLogP3-AA: 2.7