4-methyl-2-[(3R,5S,7s)-adamantan-1-yl]phenol

• ChemBase ID: 145069
• Molecular Formular: C17H22O
• Molecular Mass: 242.35598
• Monoisotopic Mass: 242.16706532
• SMILES: Cc1cc(c(cc1)O)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Oc1ccc(cc1[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)C
• InChI: 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-
• InChIKey: XHLJIHBDAJFXBE-ZZNDEYBLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(3R,5S,7s)-adamantan-1-yl]phenol
• IUPAC Traditional name: 4-methyl-2-[(3R,5S,7s)-adamantan-1-yl]phenol
• Synonyms: 2-(1-Adamantyl)-4-methylphenol; 2-(1-金刚烷基)-4-甲基苯酚

Database IDs

• CAS Number: 41031-50-9
• MDL Number: MFCD00168147
• PubChem SID: 162239279; 24864613
• PubChem CID: 617992

CALCULATED PROPERTIES

• Acid pKa: 10.929992
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.531742
• LogD (pH = 7.4): 4.531616
• Log P: 4.5317435
• Molar Refractivity: 73.7882 cm^3
• Polarizability: 28.867437 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C17H22O

DETAILS

Sigma Aldrich - 394688

Packaging
1 g in glass bottle