1,3-bis(octadec-9-enoyloxy)(1,2,3-13C3)propan-2-yl octadec-9-enoate

• ChemBase ID: 139764
• Molecular Formular: C57H104O6
• Molecular Mass: 888.41002451
• Monoisotopic Mass: 887.79335556
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[13CH2][13CH](OC(=O)CCCCCCC/C=C/CCCCCCCC)[13CH2]OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[13CH]([13CH2]OC(=O)CCCCCCC/C=C/CCCCCCCC)[13CH2]OC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/i52+1,53+1,54+1
• InChIKey: PHYFQTYBJUILEZ-FOHVJVCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(octadec-9-enoyloxy)(1,2,3-^1^3C₃)propan-2-yl octadec-9-enoate
• IUPAC Traditional name: 1,3-bis(octadec-9-enoyloxy)(1,2,3-^1^3C₃)propan-2-yl octadec-9-enoate
• Synonyms: Triolein--glyceryl-13C3; Glyceryl-13C3 trioleate; 三油酸甘油酯-13C3; 甘油-13C3 三油酸酯

Database IDs

• MDL Number: MFCD04118183
• PubChem SID: 24881916; 162234012
• PubChem CID: 71310322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 20.505795
• LogD (pH = 7.4): 20.505795
• Log P: 20.505795
• Molar Refractivity: 272.2461 cm^3
• Polarizability: 107.34218 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 53
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 235-240 °C(lit.)
• Flash Point: 330 °C; 626 °F
• Density: 0.918 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 888.41 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C54H104O6

DETAILS

Sigma Aldrich - 605638

Packaging
500 mg in ampule
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.