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3343-30-4 molecular structure
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3-(hexadecanoyloxy)-2-hydroxypropyl (9Z)-octadec-9-enoate

ChemBase ID: 175860
Molecular Formular: C37H70O5
Molecular Mass: 594.9487
Monoisotopic Mass: 594.52232534
SMILES and InChIs

SMILES:
C(CCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC)C
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI:
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-
InChIKey:
NBBXPULYBQASLG-ZCXUNETKSA-N

Cite this record

CBID:175860 http://www.chembase.cn/molecule-175860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(hexadecanoyloxy)-2-hydroxypropyl (9Z)-octadec-9-enoate
IUPAC Traditional name
3-(hexadecanoyloxy)-2-hydroxypropyl (9Z)-octadec-9-enoate
Synonyms
(9Z)-9-Octadecenoic Acid 2-Hydroxy-2-[(1-oxohexadecyl)oxy]propyl Ester
1-Palmitoyl-3-olein
rac 1-Oleoyl-3-palmitoylglycerol
CAS Number
3343-30-4
PubChem SID
164231770
PubChem CID
24802447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O532750 external link Add to cart
PubChem 24802447 external link
Data Source Data ID Price
TRC
O532750 external link Add to cart Please log in.
Data Source Data ID
PubChem 24802447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.631222  H Acceptors
H Donor LogD (pH = 5.5) 12.53031 
LogD (pH = 7.4) 12.53031  Log P 12.53031 
Molar Refractivity 178.0175 cm3 Polarizability 70.7969 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds 35 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
39-41°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O532750 external link
Diacylglycerol fatty acid ester.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Torres, C., et al.: Enzyme Microb. Technol., 32, 49 (2003)
  • • Villeneuve, P., et al.: Food Chem., 100, 1443 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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