2-hydroxy-3-(pentadecanoyloxy)propyl pentadecanoate

• ChemBase ID: 155440
• Molecular Formular: C33H64O5
• Molecular Mass: 540.85826
• Monoisotopic Mass: 540.47537515
• SMILES: CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)O
• InChI: InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-29-31(34)30-38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3
• InChIKey: HZEBMMLXOCVJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(pentadecanoyloxy)propyl pentadecanoate
• IUPAC Traditional name: 2-hydroxy-3-(pentadecanoyloxy)propyl pentadecanoate
• Synonyms: 1,3-Dipentadecanoylglycerol; 1,3-Dipentadecanoin (C15:0)

Database IDs

• CAS Number: 102783-66-4
• MDL Number: MFCD00056203
• PubChem SID: 24894217; 162249578
• PubChem CID: 4168728

CALCULATED PROPERTIES

• Acid pKa: 13.631222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 11.113956
• LogD (pH = 7.4): 11.113956
• Log P: 11.113956
• Molar Refractivity: 158.4969 cm^3
• Polarizability: 63.66055 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 32
• 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%
• Empirical Formula (Hill Notation): C33H64O5

DETAILS

Sigma Aldrich - D8508

Quality
May contain a small amount of 1,2-isomer