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

• ChemBase ID: 135573
• Molecular Formular: C57H104O6
• Molecular Mass: 888.41002451
• Monoisotopic Mass: 887.79335556
• SMILES: CCCCCCCC/C=C/CCCCCCC[13C](=O)OCC(O[13C](=O)CCCCCCC/C=C/CCCCCCCC)CO[13C](=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCC[13C](=O)OC(CO[13C](=O)CCCCCCC/C=C/CCCCCCCC)CO[13C](=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/i55+1,56+1,57+1
• InChIKey: PHYFQTYBJUILEZ-FIXLHGMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(1-^1^3C)octadec-9-enoyloxy]propan-2-yl (1-^1^3C)octadec-9-enoate
• IUPAC Traditional name: 1,3-bis[(1-^1^3C)octadec-9-enoyloxy]propan-2-yl (1-^1^3C)octadec-9-enoate
• Synonyms: Triolein-carboxyls-13C3; Glyceryl tri(oleate-1-13C); 三油精(羧基-13C3); 甘油三(油酸酯-1-13C)

Database IDs

• CAS Number: 82005-46-7
• MDL Number: MFCD00145462
• PubChem SID: 24872489; 162229847
• PubChem CID: 71309318

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
• Flash Point: >110 °C; >230 °F
• Density: 0.913 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 888.38 by atom % calculation
• Linear Formula: [CH3(CH2)7CH=CH(CH2)713CO2CH2]2CH[O213C(CH2)7CH=CH(CH2)7CH3]

DETAILS

Sigma Aldrich - 714771

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.

Sigma Aldrich - 489514

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.