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1246833-46-4 molecular structure
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3-chloro-2-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

ChemBase ID: 172336
Molecular Formular: C39H71ClO4
Molecular Mass: 639.43164
Monoisotopic Mass: 638.50408843
SMILES and InChIs

SMILES:
C(C(CCl)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCl
InChI:
InChI=1S/C39H71ClO4/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/h11,13,17,19,37H,3-10,12,14-16,18,20-36H2,1-2H3/b13-11-,19-17-
InChIKey:
FSIDKIWIEOGHHZ-OHNCOSGTSA-N

Cite this record

CBID:172336 http://www.chembase.cn/molecule-172336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
IUPAC Traditional name
3-chloro-2-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
Synonyms
9,12-Octadecadienoic Acid 3-Chloro-2-[(1-oxooctadecyl)oxy]propyl Ester
rac-1-Linoleoyl-2-stearoyl-3-chloropropanediol
CAS Number
1246833-46-4
PubChem SID
164228246
PubChem CID
71749814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L468400 external link Add to cart
PubChem 71749814 external link
Data Source Data ID Price
TRC
L468400 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 14.412117  LogD (pH = 7.4) 14.412117 
Log P 14.412117  Molar Refractivity 191.3871 cm3
Polarizability 75.435486 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 36  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Clear Colorless Oil expand Show data source
Storage Condition
Refrigerator 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 - L468400 external link
New lipids in food protein hydrolyzates.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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