1,3-bis(tridecanoyloxy)propan-2-yl tridecanoate

• ChemBase ID: 133506
• Molecular Formular: C42H80O6
• Molecular Mass: 681.081
• Monoisotopic Mass: 680.59549028
• SMILES: CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3
• InChIKey: UDXANBFMQUOKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(tridecanoyloxy)propan-2-yl tridecanoate
• IUPAC Traditional name: 1,3-bis(tridecanoyloxy)propan-2-yl tridecanoate
• Synonyms: 1,2,3-Tritridecanoylglycerol; Tritridecanoin (C13:0); Glyceryl tritridecanoate

Database IDs

• CAS Number: 26536-12-9
• EC Number: 247-765-9
• MDL Number: MFCD00198038
• PubChem SID: 24900176; 162227783
• PubChem CID: 117811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 14.92303
• LogD (pH = 7.4): 14.92303
• Log P: 14.92303
• Molar Refractivity: 199.8813 cm^3
• Polarizability: 80.385925 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 41
• 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%