1,3-bis[(1-13C)octanoyloxy]propan-2-yl (1-13C)octanoate

• ChemBase ID: 137773
• Molecular Formular: C27H50O6
• Molecular Mass: 473.66026451
• Monoisotopic Mass: 473.37080383
• SMILES: CCCCCCC[13C](=O)OCC(CO[13C](=O)CCCCCCC)O[13C](=O)CCCCCCC
• Canonical SMILES: CCCCCCC[13C](=O)OC(CO[13C](=O)CCCCCCC)CO[13C](=O)CCCCCCC
• InChI: InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3/i25+1,26+1,27+1
• InChIKey: VLPFTAMPNXLGLX-UTXJEHKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(1-^1^3C)octanoyloxy]propan-2-yl (1-^1^3C)octanoate
• IUPAC Traditional name: 1,3-bis[(1-^1^3C)octanoyloxy]propan-2-yl (1-^1^3C)octanoate
• Synonyms: 1,2,3-Propanetriol tris(octanoate-1-13C); Trioctanoin-carboxyls-13C3; Glyceryl tri(octanoate-1-13C); 1,2,3-丙三醇三辛酸酯(辛酰基-1-13C); 三辛酸甘油酯(羧基-13C3); 三辛酸甘油酯-1,1,1-13

Database IDs

• CAS Number: 65402-55-3
• MDL Number: MFCD00083978
• PubChem SID: 162232034; 24866671
• PubChem CID: 9956522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.254499
• LogD (pH = 7.4): 8.254499
• Log P: 8.254499
• Molar Refractivity: 130.8663 cm^3
• Polarizability: 52.75445 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.447(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 473.68 by atom % calculation
• Linear Formula: [CH3(CH2)613CO2CH2]2CHO213C(CH2)6CH3

DETAILS

Sigma Aldrich - 425893

Packaging
250 mg in glass bottle
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.