1,3-bis[(1,2,3,7,8,9,10,13-13C8)octadec-9-enoyloxy]propan-2-yl (1,2,3,7,8,9,10,13-13C8)octadec-9-enoate

• ChemBase ID: 135933
• Molecular Formular: C57H104O6
• Molecular Mass: 909.25577611
• Monoisotopic Mass: 908.86380716
• SMILES: CCCCC[13CH2]CC/[13CH]=[13CH]/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)OCC(O[13C](=O)[13CH2][13CH2]CCC[13CH2][13CH2]/[13CH]=[13CH]/CC[13CH2]CCCCC)CO[13C](=O)[13CH2][13CH2]CCC[13CH2][13CH2]/[13CH]=[13CH]/CC[13CH2]CCCCC
• Canonical SMILES: CCCCC[13CH2]CC/[13CH]=[13CH]/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)OC(CO[13C](=O)[13CH2][13CH2]CCC[13CH2][13CH2]/[13CH]=[13CH]/CC[13CH2]CCCCC)CO[13C](=O)[13CH2][13CH2]CCC[13CH2][13CH2]/[13CH]=[13CH]/CC[13CH2]CCCCC
• 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/i16+1,17+1,18+1,25+1,26+1,27+1,28+1,29+1,30+1,31+1,32+1,33+1,34+1,35+1,36+1,46+1,47+1,48+1,49+1,50+1,51+1,55+1,56+1,57+1
• InChIKey: PHYFQTYBJUILEZ-KFKNGYDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(1,2,3,7,8,9,10,13-^1^3C₈)octadec-9-enoyloxy]propan-2-yl (1,2,3,7,8,9,10,13-^1^3C₈)octadec-9-enoate
• IUPAC Traditional name: 1,3-bis[(1,2,3,7,8,9,10,13-^1^3C₈)octadec-9-enoyloxy]propan-2-yl (1,2,3,7,8,9,10,13-^1^3C₈)octadec-9-enoate
• Synonyms: Triolein-1,2,3,7,8,9,10-13C7; Glyceryl tri(oleate-1,2,3,7,8,9,10-13C7); 三油精-1,2,3,7,8,9,10-13C7; 甘油三(油酸酯-1,2,3,7,8,9,10-13C7)

Database IDs

• PubChem SID: 162230204
• PubChem CID: 71309496

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: >110 °C; >230 °F
• Density: 0.931 g/mL at 25 °C
• Mass Shift: M+24

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 906.157 by atom % calculation
• Empirical Formula (Hill Notation): 13C21C36H104O6

DETAILS

Sigma Aldrich - 646253

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.