394688

2-(1-Adamantyl)-4-methylphenol

99%

• Empirical Formula (Hill Notation): C₁₇H₂₂O
• CAS Number: 41031-50-9
• Molecular Weight: 242.36
• MDL number: MFCD00168147
• UNSPSC Code: 12352100
• PubChem Substance ID: 24864613
• NACRES: NA.22

Properties

• Assay: 99%
• form: powder
• mp: 128-130 °C (lit.)
• SMILES string: Cc1ccc(O)c(c1)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3
• InChI: 1S/C17H22O/c1-11-2-3-16(18)15(4-11)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14,18H,5-10H2,1H3/t12-,13+,14-,17-
• InChI key: XHLJIHBDAJFXBE-ZZNDEYBLSA-N

Description

General description

2-(1-Adamantyl)-4-methylphenol is a 2-adamantylphenol derivative. It has been synthesized by the adamantylation of p-cresol with 1-adamantanol. The structure has been confirmed by ¹H and ¹³C NMR.

Application

2-(1-Adamantyl)-4-methylphenol is a suitable starting reagent used in the synthesis of 2-(1-adamantyl)-4-methylthiophenol. It may also be used in the synthesis of 3-(1-adamantyl)-2-hydroxy-5-methylbenzaldehyde by reacting with urotropin. It may be used in the synthesis of adamantyl-substituted chromium(III) complex, a catalyst for enantioselective hetero-Diels-Alder reactions.

Safety Information

• Pictograms: GHS07
• Signal Word: Warning
• Hazard Statements: H315,H319,H335
• Precautionary Statements: P261 - P264 - P271 - P280 - P302 + P352 - P305 + P351 + P338
• Hazard Classifications: Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
• Target Organs: Respiratory system
• Storage Class Code: 11 - Combustible Solids
• WGK: WGK 3
• Flash Point(F): Not applicable
• Flash Point(C): Not applicable
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves