2,3-bis(dodecanoyloxy)propyl tetradecanoate

• ChemBase ID: 155520
• Molecular Formular: C41H78O6
• Molecular Mass: 667.05442
• Monoisotopic Mass: 666.57984022
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C41H78O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h38H,4-37H2,1-3H3
• InChIKey: SMUUMIRCIBXLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(dodecanoyloxy)propyl tetradecanoate
• IUPAC Traditional name: 2,3-bis(dodecanoyloxy)propyl tetradecanoate
• Synonyms: 1,2-Dilauroyl-3-myristoyl-rac-glycerol; 1,2-Didodecanoyl-3-tetradecanoyl-rac-glycerol

Database IDs

• CAS Number: 65376-23-0
• MDL Number: MFCD00063570
• PubChem SID: 24893720; 162249658
• PubChem CID: 4589033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 14.478461
• LogD (pH = 7.4): 14.478461
• Log P: 14.478461
• Molar Refractivity: 195.2803 cm^3
• Polarizability: 78.542336 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 40
• 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): C41H78O6