2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl hexadecanoate

• ChemBase ID: 102241
• Molecular Formular: C22H38O7
• Molecular Mass: 414.53292
• Monoisotopic Mass: 414.26175356
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(=C1O)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=O)C(=C1O)O)O
• InChI: InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3
• InChIKey: QAQJMLQRFWZOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl hexadecanoate
• IUPAC Traditional name: ascorbyl palmitate
• Synonyms: Ascorbic acid 6-palmitate; L-Ascorbic acid 6-palmitate; 6-O-Palmitoyl-L-ascorbic acid; L-ASCORBYLPALMITATE

Database IDs

• CAS Number: 137-66-6
• EC Number: 205-305-4
• PubChem SID: 162089558
• PubChem CID: 54676825

CALCULATED PROPERTIES

• Acid pKa: 4.4510617
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.922825
• LogD (pH = 7.4): 2.1592975
• Log P: 5.007495
• Molar Refractivity: 110.6235 cm^3
• Polarizability: 43.71489 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-118°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CI7671040