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2632-59-9 molecular structure
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3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

ChemBase ID: 172328
Molecular Formular: C39H70O5
Molecular Mass: 618.9701
Monoisotopic Mass: 618.52232534
SMILES and InChIs

SMILES:
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)CO
Canonical SMILES:
CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO
InChI:
InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-
InChIKey:
FQNNBQJKEBDPQS-LTEAFHAISA-N

Cite this record

CBID:172328 http://www.chembase.cn/molecule-172328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
IUPAC Traditional name
3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
Synonyms
(9Z,12Z)-9,12-Octadecadienoic Acid (2S)-3-Hydroxy-2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl Ester
D-2-Oleo-1-linolein
D-α-Linoleoyl-β-oleoylglycerin
1-Linoleoyl-2-oleoyl-rac-glycerol
CAS Number
2632-59-9
PubChem SID
164228238
PubChem CID
45039657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L468060 external link Add to cart
PubChem 45039657 external link
Data Source Data ID Price
TRC
L468060 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.577784  H Acceptors
H Donor LogD (pH = 5.5) 12.695603 
LogD (pH = 7.4) 12.695603  Log P 12.695603 
Molar Refractivity 189.4527 cm3 Polarizability 74.009865 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
Apperance
Colourless Liquid 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 - L468060 external link
A α,β-diglyceride with residues of oleic and linoleic acids. A component of vegetable oils and animal fats.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Litchfield, J., et al.: Biotechnol. Bioeng., 9, 289 (1967)
  • • Hammond, J., et al.: J. Sci. Food Agric., 26, 835 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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