2-hydroxy-3-(tetradecanoyloxy)propyl tetradecanoate

• ChemBase ID: 131253
• Molecular Formular: C31H60O5
• Molecular Mass: 512.8051
• Monoisotopic Mass: 512.44407502
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)O
• InChI: InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3
• InChIKey: JADYBWICRJWGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(tetradecanoyloxy)propyl tetradecanoate
• IUPAC Traditional name: 2-hydroxy-3-(tetradecanoyloxy)propyl tetradecanoate
• Synonyms: 1,3-Ditetradecanoylglycerol; 1,3-Dimyristin

Database IDs

• CAS Number: 7770-09-4
• EC Number: 231-864-9
• MDL Number: MFCD00048455
• PubChem SID: 24894259; 162225531
• PubChem CID: 82201

CALCULATED PROPERTIES

• Acid pKa: 13.631222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 10.224819
• LogD (pH = 7.4): 10.224819
• Log P: 10.224819
• Molar Refractivity: 149.2949 cm^3
• Polarizability: 59.974186 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%