(3R,5S,7s)-adamantan-1-ylmethanol

• ChemBase ID: 149041
• Molecular Formular: C11H18O
• Molecular Mass: 166.26002
• Monoisotopic Mass: 166.1357652
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)CO
• Canonical SMILES: OC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C11H18O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,12H,1-7H2/t8-,9+,10-,11-
• InChIKey: MDVGOOIANLZFCP-BIBSGERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-adamantan-1-ylmethanol
• IUPAC Traditional name: (3R,5S,7s)-adamantan-1-ylmethanol
• Synonyms: 1-(Hydroxymethyl)adamantane; 1-Adamantanemethanol; 1-羟甲基金刚烷; 1-金刚烷甲醇

Database IDs

• CAS Number: 770-71-8
• EC Number: 212-225-3
• MDL Number: MFCD00074751
• Beilstein Number: 1853339
• PubChem SID: 24845206; 24851097; 162243210
• PubChem CID: 64556

CALCULATED PROPERTIES

• Acid pKa: 18.443987
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9073125
• LogD (pH = 7.4): 1.9073125
• Log P: 1.9073125
• Molar Refractivity: 48.4458 cm^3
• Polarizability: 19.423065 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117 °C; 114-117 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C11H18O

DETAILS

Sigma Aldrich - 184209

Packaging
10 g in glass bottle