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168294-57-3 molecular structure
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1,3-bis[(1-13C)hexadecanoyloxy]propan-2-yl (1-13C)hexadecanoate

ChemBase ID: 135631
Molecular Formular: C51H98O6
Molecular Mass: 810.29818451
Monoisotopic Mass: 809.74640537
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCC[13C](=O)OCC(CO[13C](=O)CCCCCCCCCCCCCCC)O[13C](=O)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCC[13C](=O)OC(CO[13C](=O)CCCCCCCCCCCCCCC)CO[13C](=O)CCCCCCCCCCCCCCC
InChI:
InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/i49+1,50+1,51+1
InChIKey:
PVNIQBQSYATKKL-SRWOPVBSSA-N

Cite this record

CBID:135631 http://www.chembase.cn/molecule-135631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis[(1-13C)hexadecanoyloxy]propan-2-yl (1-13C)hexadecanoate
IUPAC Traditional name
1,3-bis[(1-13C)hexadecanoyloxy]propan-2-yl (1-13C)hexadecanoate
Synonyms
1,2,3-Propantriol-tris-(hexadecanoat-1-13C)
Tripalmitin-carboxyls-13C3
1,2,3-propanetriol tris(hexadecanoate-1-13C)
Glyceryl tri(hexadecanoate-1-13C)
Glyceryl tri(palmitate-1-13C)
1,2,3-丙三醇三(十六酸酯-1-13C)
三棕榈酸甘油酯(羧基-13C3)
甘油三(十六酸酯-1-13C)
三棕榈酸甘油酯-1,1,1-13C3
CAS Number
168294-57-3
MDL Number
MFCD00083976
PubChem SID
162229904
24866672
PubChem CID
16212768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 18.924149  LogD (pH = 7.4) 18.924149 
Log P 18.924149  Molar Refractivity 241.2903 cm3
Polarizability 96.9837 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds 50  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
64-66 °C(lit.) expand Show data source
Mass Shift
M+3 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Suitability
S & P tested expand Show data source
Mol. Weight
mol wt 810.30 by atom % calculation expand Show data source
Linear Formula
[CH3(CH2)1413CO2CH2]2CHO213C(CH2)14CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680842 external link
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 - 425907 external link
Packaging
1 g 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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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