adamantan-1-ylmethanol

• ChemBase ID: 58512
• Molecular Formular: C11H18O
• Molecular Mass: 166.26002
• Monoisotopic Mass: 166.1357652
• SMILES: C1C2CC3(CC1CC(C2)C3)CO
• Canonical SMILES: OCC12CC3CC(C2)CC(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
• InChIKey: MDVGOOIANLZFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantan-1-ylmethanol
• IUPAC Traditional name: adamantan-1-ylmethanol
• Synonyms: 1-Adamantylmethanol; Adamantan-1-ylmethanol; 1-(Hydroxymethyl)adamantane; 1-Adamantanemethanol; (Adamant-1-yl)methanol; 1-(Hydroxymethyl)adamantane; 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: 162063275
• 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 - 116°C; 114-117°C; 115-118°C
• Hydrophobicity(logP): 2.514

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 95+%; 98%