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502-52-3 molecular structure
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3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate

ChemBase ID: 102421
Molecular Formular: C35H68O5
Molecular Mass: 568.91142
Monoisotopic Mass: 568.50667528
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
InChI:
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3
InChIKey:
GFAZGHREJPXDMH-UHFFFAOYSA-N

Cite this record

CBID:102421 http://www.chembase.cn/molecule-102421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate
IUPAC Traditional name
3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate
Synonyms
1,3-Dipalmitin
1,3-Dihexa-decanoyl-rac-glycerol
Glyceryl 1,3-dipalmitate
1,3-DIPALMITOYLGLYCEROL
2-hydroxypropane-1,3-diyl dipalmitate
α,γ-Dipalmitin
1,3-Dihexadecanoylglycerol
1,3-Dipalmitoyl-glycerol
Glyceryl 1,3-dipalmitate
CAS Number
502-52-3
EC Number
207-942-3
MDL Number
MFCD00042877
Beilstein Number
1809772
PubChem SID
162088282
24893503
PubChem CID
68149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.631222  H Acceptors
H Donor LogD (pH = 5.5) 12.003094 
LogD (pH = 7.4) 12.003094  Log P 12.003094 
Molar Refractivity 167.6989 cm3 Polarizability 67.347694 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds 34 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~99% expand Show data source
≥99% expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤1% 1,2-isomer expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02101612 external link
Crystalline
Synthetic
Purity: ~99%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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