bis[hydroxy(2H2)methyl](2H4)propane-1,3-diol

• ChemBase ID: 176298
• Molecular Formular: C5H12O4
• Molecular Mass: 136.14638
• Monoisotopic Mass: 136.07355886
• SMILES: C(CO)(CO)(CO)CO
• Canonical SMILES: OCC(CO)(CO)CO
• InChI: InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
• InChIKey: WXZMFSXDPGVJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[hydroxy(^2H₂)methyl](^2H₄)propane-1,3-diol
• IUPAC Traditional name: bis[hydroxy(^2H₂)methyl](^2H₄)propane-1,3-diol
• Synonyms: 2,2-Bis(hydroxymethyl-d2)-1,3-propane-1,1,3,3-d4-diol; 1,1,1-Tris(hydroxymethyl)ethanol-d8; Auxinutril-d8; Charmor PM 15-d8; Maxinutril-d8; Monopentaerythritol-d8; Monopentek-d8; NSC 8100-d8; Penetek-d8; Pentarit-d8; Tetramethylolmethane-d8; Pentaerythritol-d8

Database IDs

• CAS Number: 82414-60-6
• PubChem SID: 164232208
• PubChem CID: 46782694

CALCULATED PROPERTIES

• Acid pKa: 14.29756
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.7385864
• LogD (pH = 7.4): -2.7385867
• Log P: -2.7385864
• Molar Refractivity: 31.7277 cm^3
• Polarizability: 12.55117 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P269952

Used in cosmetic compositions.

REFERENCES

• Chasin, M., et al.: Biopharm. Manufacturing, 1, 33 (1988)
• Cohen, S., et al.: Pharm. Res., 8, 713 (1988)
• Anderson, J., et al.: Eur. J. Pharm. Biopharm., 40, 1 (1988)
• Park, H., et al.: Pharm. Res., 13, 1770 (1988)