2,3-bis(octadec-9-enoyloxy)propyl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadec-9-enoate

• ChemBase ID: 136442
• Molecular Formular: C57H104O6
• Molecular Mass: 903.29984708
• Monoisotopic Mass: 902.84367813
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3])OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)CO[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3]
• 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/i1+1,4+1,7+1,10+1,13+1,16+1,19+1,22+1,25+1,28+1,31+1,34+1,37+1,40+1,43+1,46+1,49+1,55+1
• InChIKey: PHYFQTYBJUILEZ-QRYQPAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(octadec-9-enoyloxy)propyl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadec-9-enoate
• IUPAC Traditional name: 2,3-bis(octadec-9-enoyloxy)propyl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadec-9-enoate
• Synonyms: Triolein-(1-oleate-13C18); Glyceryl 1-oleate-13C18-2,3-dioleate

Database IDs

• MDL Number: MFCD19704790
• PubChem SID: 162230712
• PubChem CID: 71309815

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/18 mmHg(lit.)
• Flash Point: 330 °C; 626 °F
• Density: 0.93 g/mL(lit.)
• Mass Shift: M+18

Safety Information

• German water hazard class: nwg
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 903.12 by atom % calculation
• Empirical Formula (Hill Notation): 13C18C39H104O6

DETAILS

Sigma Aldrich - 741086

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.