[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]methanol

• ChemBase ID: 140306
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: C[C@@]12C[C@@H]3C[C@@](C1)(C[C@](C3)(C2)CO)C
• Canonical SMILES: OC[C@]12C[C@@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C
• InChI: InChI=1S/C13H22O/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)9-14/h10,14H,3-9H2,1-2H3/t10-,11+,12-,13-
• InChIKey: RVWLWJAOIBEWAV-WNGYAQOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]methanol
• IUPAC Traditional name: [(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]methanol
• Synonyms: 3,5-Dimethyl-1-(hydroxymethyl)adamantane; 3,5-Dimethyltricyclo[3.3.1.13,7]decane-1-methanol; 3,5-Dimethyladamantane-1-methanol; 3,5-二甲基三环[3.3.1.13,7]癸烷-1-甲醇; 3,5-二甲基-1-(羟甲基)金刚烷; 3,5-二甲基金刚烷-1-甲醇

Database IDs

• CAS Number: 26919-42-6
• MDL Number: MFCD00188062
• PubChem SID: 162234550; 24885526
• PubChem CID: 1416298

CALCULATED PROPERTIES

• Acid pKa: 18.51042
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5074067
• LogD (pH = 7.4): 2.5074067
• Log P: 2.5074067
• Molar Refractivity: 57.396 cm^3
• Polarizability: 23.111126 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H22O

DETAILS

Sigma Aldrich - 679992

Packaging
1 g in glass bottle