(1r,3r,5r,7r)-2-methyladamantan-2-ol

• ChemBase ID: 77220
• Molecular Formular: C11H18O
• Molecular Mass: 166.26002
• Monoisotopic Mass: 166.1357652
• SMILES: [C@@H]12C[C@H]3C[C@@H](C1)C[C@H](C3)C2(C)O
• Canonical SMILES: CC1(O)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
• InChI: InChI=1S/C11H18O/c1-11(12)9-3-7-2-8(5-9)6-10(11)4-7/h7-10,12H,2-6H2,1H3
• InChIKey: JKOZWMQUOWYZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3r,5r,7r)-2-methyladamantan-2-ol
• IUPAC Traditional name: (1r,3r,5r,7r)-2-methyladamantan-2-ol
• Synonyms: 2-Methyl-2-adamantol; 2-Methyl-2-adamantanol

Database IDs

• CAS Number: 702-98-7
• MDL Number: MFCD00074811
• PubChem SID: 162042093; 24859213
• PubChem CID: 136545

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9378018
• LogD (pH = 7.4): 1.9378022
• Log P: 1.9378022
• Molar Refractivity: 48.3497 cm^3
• Polarizability: 19.423065 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-217 °C(lit.); 215-217°C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H18O

DETAILS

Sigma Aldrich - 323101

Packaging
1, 5 g in glass bottle