icosane-1,2-diol

• ChemBase ID: 167953
• Molecular Formular: C20H42O2
• Molecular Mass: 314.54628
• Monoisotopic Mass: 314.31848058
• SMILES: OCC(O)CCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCC(CO)O
• InChI: InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21/h20-22H,2-19H2,1H3
• InChIKey: KUWCMTFKTVOJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosane-1,2-diol
• IUPAC Traditional name: 1,2-eicosanediol
• Synonyms: 1,2-Dihydroxy-eicosane; 1,2-Eicosanediol

Database IDs

• CAS Number: 39825-93-9
• PubChem SID: 162262086
• PubChem CID: 3016117

CALCULATED PROPERTIES

• Acid pKa: 14.269168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.843517
• LogD (pH = 7.4): 6.843517
• Log P: 6.843517
• Molar Refractivity: 97.1124 cm^3
• Polarizability: 38.82918 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E477500

Diols have good antifoaming properties; used for sunscreen, detergent and hair cosmetics.

REFERENCES

• Oshima, M., et al.: Biochemistry, 13, 1140, (1974)
• Klein, R., et al.: Biochem. J., 183, 691(1974)
• Prado, A., et al.: J. Gen. Microbiol., 134, 1653 (1974)
• Gupta, R., et al.: J. Bacteriol., 179, 345 (1974)