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26657-95-4 molecular structure
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1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate 3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate

ChemBase ID: 133507
Molecular Formular: C70H136O10
Molecular Mass: 1137.82284
Monoisotopic Mass: 1137.01335055
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)CO.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O
InChI:
InChI=1S/2C35H68O5/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h2*33,36H,3-32H2,1-2H3
InChIKey:
UJTQAHPLAOYWPB-UHFFFAOYSA-N

Cite this record

CBID:133507 http://www.chembase.cn/molecule-133507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate 3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate
IUPAC Traditional name
1,2-dipalmitoyl-rac-glycerol 3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate
Synonyms
Glycerol 1,2(3)-dihexadecanoate
Dipalmitin
CAS Number
26657-95-4
EC Number
247-886-7
MDL Number
MFCD00216843
PubChem SID
162227784
PubChem CID
71308681

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D2636 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.577784  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 68 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
≥99.0% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D2636 external link
Other Notes
Approx. 50% 1,2- and 50% 1,3-isomer.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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