2-ethyl-6-methylphenol

• ChemBase ID: 74065
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Oc1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1O)C
• InChI: InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3
• InChIKey: CIRRFAQIWQFQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methylphenol
• IUPAC Traditional name: 2-ethyl-6-methylphenol
• Synonyms: 2-Ethyl-6-methylphenol; 2-Ethyl-6-methylphenol; 3-Ethyl-2-hydroxytoluene; 2-乙基-6-甲基苯酚

Database IDs

• CAS Number: 1687-64-5
• MDL Number: MFCD00962292
• PubChem SID: 162038984
• PubChem CID: 519333

CALCULATED PROPERTIES

• Acid pKa: 10.669783
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.141089
• LogD (pH = 7.4): 3.1408598
• Log P: 3.1410918
• Molar Refractivity: 42.7223 cm^3
• Polarizability: 16.317715 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98°C/15mm
• Refractive Index: 1.5310

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%