3-(hexadecyloxy)propane-1,2-diol

• ChemBase ID: 131329
• Molecular Formular: C19H40O3
• Molecular Mass: 316.5191
• Monoisotopic Mass: 316.29774514
• SMILES: CCCCCCCCCCCCCCCCOCC(CO)O
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(CO)O
• InChI: InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3
• InChIKey: OOWQBDFWEXAXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexadecyloxy)propane-1,2-diol
• IUPAC Traditional name: chimyl alcohol
• Synonyms: rac-1-Hexadecyl-glycerol; rac-Glycerol-1-hexadecyl ether; DL-α-Hexadecylglycerol; 1-O-Palmityl-rac-glycerol

Database IDs

• CAS Number: 6145-69-3
• EC Number: 228-149-9
• MDL Number: MFCD00042736
• Beilstein Number: 1724514
• PubChem SID: 162225607; 24874291; 24895503
• PubChem CID: 72733

CALCULATED PROPERTIES

• Acid pKa: 13.641532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.4628353
• LogD (pH = 7.4): 5.4628353
• Log P: 5.4628353
• Molar Refractivity: 94.3529 cm^3
• Polarizability: 37.65744 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 60-65 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: rat ... Cnr1(25248)

Product Information

• Purity: ~99%; ≥99.0% (GC)
• Linear Formula: HOCH2CH(OH)CH2O(CH2)15CH3