3-[(2-ethylhexyl)oxy]propane-1,2-diol

• ChemBase ID: 168592
• Molecular Formular: C11H24O3
• Molecular Mass: 204.30646
• Monoisotopic Mass: 204.17254463
• SMILES: OCC(COCC(CCCC)CC)O
• Canonical SMILES: CCCCC(COCC(CO)O)CC
• InChI: InChI=1S/C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12/h10-13H,3-9H2,1-2H3
• InChIKey: NCZPCONIKBICGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethylhexyl)oxy]propane-1,2-diol
• IUPAC Traditional name: 3-[(2-ethylhexyl)oxy]propane-1,2-diol
• Synonyms: 3-[(2-Ethylhexyl)oxy]-1,2-propanediol; Glycerol α-(2-Ethylhexyl) Ether; Sensiva SC 50; Sensiva SC 50JP; Ethylhexyl Glycerin; 3-[2-(Ethylhexyl)oxyl]-1,2-propandiol

Database IDs

• CAS Number: 70445-33-9
• PubChem SID: 162262724
• PubChem CID: 9859093

CALCULATED PROPERTIES

• Acid pKa: 13.641514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8266903
• LogD (pH = 7.4): 1.8266901
• Log P: 1.8266903
• Molar Refractivity: 57.4155 cm^3
• Polarizability: 22.923285 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E918770

3-[2-(Ethylhexyl)oxyl]-1,2-propandiol is the novel raw material for deodorants application and is widely used as a cosmetic emollient. 3-[2-(Ethylhexyl)oxyl]-1,2-propandiol reliably inhibits the odor-causing bacteria, yeast and fungi on the skin.

REFERENCES

• Nagao, S.: Frag. J., 34, 39 (2006)
• Lawan, K. et al.: J. Health Sci., 23, 1 (2006)
• Leschke, M.: SOFW J., 136, 10 (2006)