(1R,3S,5s,7s)-adamantane-1,3-diol

• ChemBase ID: 152140
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C1[C@H]2C[C@@]3(C[C@](C2)(C[C@H]1C3)O)O
• Canonical SMILES: O[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)O
• InChI: InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2/t7-,8+,9+,10-
• InChIKey: MOLCWHCSXCKHAP-FIRGSJFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5s,7s)-adamantane-1,3-diol
• IUPAC Traditional name: (1R,3S,5s,7s)-adamantane-1,3-diol
• Synonyms: 1,3-Dihydroxyadamantane; 1,3-Adamantanediol; 1,3-金刚烷二醇; 1,3-金刚烷二甲醇

Database IDs

• CAS Number: 5001-18-3
• MDL Number: MFCD00154013
• Beilstein Number: 7013501
• PubChem SID: 24889924; 162246285
• PubChem CID: 573829

CALCULATED PROPERTIES

• Acid pKa: 14.3704405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.18482812
• LogD (pH = 7.4): 0.18482807
• Log P: 0.18482812
• Molar Refractivity: 45.5166 cm^3
• Polarizability: 18.20762 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~260 °C

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)
• Empirical Formula (Hill Notation): C10H16O2

DETAILS

Sigma Aldrich - 93749

Packaging
5 g in poly bottle