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1246833-66-8 molecular structure
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1-chloro-3-(hexadecanoyloxy)(2H5)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

ChemBase ID: 176200
Molecular Formular: C37H67ClO4
Molecular Mass: 611.37848
Monoisotopic Mass: 610.4727883
SMILES and InChIs

SMILES:
C(C(CCl)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCl
InChI:
InChI=1S/C37H67ClO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-
InChIKey:
KBIIPAPVKFNOGB-BCTRXSSUSA-N

Cite this record

CBID:176200 http://www.chembase.cn/molecule-176200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-(hexadecanoyloxy)(2H5)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
IUPAC Traditional name
1-chloro-3-(hexadecanoyloxy)(2H5)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
Synonyms
rac-1-Palmitoyl-2-linoleoyl-3-chloropropanediol-d5
CAS Number
1246833-66-8
PubChem SID
164232110
PubChem CID
71751450

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P158952 external link Add to cart
PubChem 71751450 external link
Data Source Data ID Price
TRC
P158952 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751450 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 13.52298  LogD (pH = 7.4) 13.52298 
Log P 13.52298  Molar Refractivity 182.1851 cm3
Polarizability 71.742836 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 34  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
Pale Yellow Oil 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 - P158952 external link
Labelled lipids. New lipids in food protein hydrolyzates.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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