1,3-bis[(9,10-13C2)octadec-9-enoyloxy]propan-2-yl (9,10-13C2)octadec-9-enoate

• ChemBase ID: 135934
• Molecular Formular: C57H104O6
• Molecular Mass: 891.38798903
• Monoisotopic Mass: 890.80342008
• SMILES: CCCCCCCC/[13CH]=[13CH]/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/[13CH]=[13CH]/CCCCCCCC)COC(=O)CCCCCCC/[13CH]=[13CH]/CCCCCCCC
• Canonical SMILES: CCCCCCCC/[13CH]=[13CH]/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/[13CH]=[13CH]/CCCCCCCC)COC(=O)CCCCCCC/[13CH]=[13CH]/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/i25+1,26+1,27+1,28+1,29+1,30+1
• InChIKey: PHYFQTYBJUILEZ-OREWEYEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(9,10-^1^3C₂)octadec-9-enoyloxy]propan-2-yl (9,10-^1^3C₂)octadec-9-enoate
• IUPAC Traditional name: 1,3-bis[(9,10-^1^3C₂)octadec-9-enoyloxy]propan-2-yl (9,10-^1^3C₂)octadec-9-enoate
• Synonyms: Triolein-9,10-13C2; Glyceryl tri(oleate-9,10-13C2); 三油精-9,10-13C2; 甘油三(油酸酯-9,10-13C2)

Database IDs

• MDL Number: MFCD08702938
• PubChem SID: 162230205
• PubChem CID: 71309497

CALCULATED PROPERTIES

• 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
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Physical Property

• Boiling Point: 235-240 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.917 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 891.42 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C51H104O6

DETAILS

Sigma Aldrich - 646245

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.