1,3-bis[(2H15)octanoyloxy]propan-2-yl (2H15)octanoate

• ChemBase ID: 135026
• Molecular Formular: C27H50O6
• Molecular Mass: 470.6823
• Monoisotopic Mass: 470.36073932
• SMILES: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
• InChI: InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
• InChIKey: VLPFTAMPNXLGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(^2H₁₅)octanoyloxy]propan-2-yl (^2H₁₅)octanoate
• IUPAC Traditional name: 1,3-bis[(^2H₁₅)octanoyloxy]propan-2-yl (^2H₁₅)octanoate
• Synonyms: Trioctanoin-d45 (tri-octyl-d45); Glyceryl tri(octanoate-d15); 三辛酸甘油酯-d45 (三辛基-d45); 甘油三(辛酸酯-d15)

Database IDs

• MDL Number: MFCD01074307
• PubChem SID: 162229301
• PubChem CID: 71309038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.254499
• LogD (pH = 7.4): 8.254499
• Log P: 8.254499
• Molar Refractivity: 130.8663 cm^3
• Polarizability: 52.75445 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+45

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 515.06 by atom % calculation
• Empirical Formula (Hill Notation): C27D45H5O6

DETAILS

Sigma Aldrich - 617121

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.