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504-40-5 molecular structure
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2-hydroxy-3-(octadecanoyloxy)propyl octadecanoate

ChemBase ID: 132554
Molecular Formular: C39H76O5
Molecular Mass: 625.01774
Monoisotopic Mass: 624.56927553
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O
InChI:
InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3
InChIKey:
IZHVBANLECCAGF-UHFFFAOYSA-N

Cite this record

CBID:132554 http://www.chembase.cn/molecule-132554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3-(octadecanoyloxy)propyl octadecanoate
IUPAC Traditional name
2-hydroxy-3-(octadecanoyloxy)propyl octadecanoate
Synonyms
1,3-Dioctadecanoylglycerol
1,3-Distearoylglycerol
1,3-Distearin
Glyceryl 1,3-distearate
Octadecanoic Acid 2-Hydroxy-1,3-Propanediyl Ester
1,3-di-Stearin
1,3-Di-O-stearoylglycerol
1,3-Distearoylglycerin
Glycerin 1,3-Distearate
Glycerol 1,3-Distearate
Glyceryl 1,3-Distearate
NSC 404229
Stearic Acid Diglycerin Ester
sn-1,3-Distearoylglycerol
Glyceryl 1,3-Distearate
CAS Number
504-40-5
EC Number
207-992-6
MDL Number
MFCD00053741
Beilstein Number
1810306
PubChem SID
24894200
162226831
PubChem CID
101269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 101269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.631222  H Acceptors
H Donor LogD (pH = 5.5) 13.781368 
LogD (pH = 7.4) 13.781368  Log P 13.781368 
Molar Refractivity 186.1029 cm3 Polarizability 74.723885 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds 38 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
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
Storage Temperature
-20°C expand Show data source
Purity
≥99% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - G601490 external link
Glyceryl derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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