3,7,11,15-tetramethylhexadecane-1,2,3-triol

• ChemBase ID: 156828
• Molecular Formular: C20H42O3
• Molecular Mass: 330.54568
• Monoisotopic Mass: 330.3133952
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O
• Canonical SMILES: OCC(C(CCCC(CCCC(CCCC(C)C)C)C)(O)C)O
• InChI: InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3
• InChIKey: CGIHFIDULQUVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11,15-tetramethylhexadecane-1,2,3-triol
• IUPAC Traditional name: phytantriol
• Synonyms: 1,2,3-Phytanetriol; 3,7,11,15-Tetramethyl-1,2,3-hexadecanetriol; 植三醇; 3,7,11,15-四甲基-1,2,3-十六烷三醇

Database IDs

• CAS Number: 74563-64-7
• EC Number: 277-923-2
• MDL Number: MFCD00129085
• Beilstein Number: 1866094
• PubChem SID: 162250965
• PubChem CID: 3018525

CALCULATED PROPERTIES

• Acid pKa: 13.166625
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.131973
• LogD (pH = 7.4): 5.131972
• Log P: 5.131973
• Molar Refractivity: 98.3539 cm^3
• Polarizability: 39.42755 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid (viscous)
• Boiling Point: 130 °C/0.01 mmHg(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 0.932 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (GC)
• Grade: technical
• Linear Formula: CH3[CH(CH3)(CH2)3]3C(CH3)(OH)CH(OH)CH2OH

DETAILS

Sigma Aldrich - 87855

Other Notes
Use in cosmetics1