cyclododecylmethanol

• ChemBase ID: 57849
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: C1CCCCC(CCCCCC1)CO
• Canonical SMILES: OCC1CCCCCCCCCCC1
• InChI: InChI=1S/C13H26O/c14-12-13-10-8-6-4-2-1-3-5-7-9-11-13/h13-14H,1-12H2
• InChIKey: JQYWAZNRRQRPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclododecylmethanol
• IUPAC Traditional name: cyclododecylmethanol
• Synonyms: Cyclododecylmethanol; Cyclododecanemethanol; 环十二烷甲醇

Database IDs

• CAS Number: 1892-12-2
• MDL Number: MFCD00003719
• PubChem SID: 162062612
• PubChem CID: 74686

CALCULATED PROPERTIES

• Acid pKa: 17.681559
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2631183
• LogD (pH = 7.4): 4.2631183
• Log P: 4.2631183
• Molar Refractivity: 61.6123 cm^3
• Polarizability: 24.583132 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H26O