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1185057-55-9 molecular structure
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1-chloro-3-(hexadecanoyloxy)(2H5)propan-2-yl hexadecanoate

ChemBase ID: 162384
Molecular Formular: C35H67ClO4
Molecular Mass: 587.35708
Monoisotopic Mass: 586.4727883
SMILES and InChIs

SMILES:
C(=O)(OCC(OC(=O)CCCCCCCCCCCCCCC)CCl)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)CCl
InChI:
InChI=1S/C35H67ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3
InChIKey:
MQWXVGSHNINWHB-UHFFFAOYSA-N

Cite this record

CBID:162384 http://www.chembase.cn/molecule-162384.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 hexadecanoate
IUPAC Traditional name
1-chloro-3-(hexadecanoyloxy)(2H5)propan-2-yl hexadecanoate
Synonyms
Hexadecanoic Acid 1,1’-[1-Chloromethyl)-1,2-ethanediyl-d5] Ester
3-Chloropropane-1,2-diol-d5 Dipalmiate
rac 1,2-Di-palmitoyl-3-chloropropanediol-d5
3-MCPD-1,2-dipalmitoyl Ester-d5
rac 1,2-Bis-palmitoyl-3-chloropropanediol-d5
CAS Number
1185057-55-9
PubChem SID
162256519
PubChem CID
45038378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B515202 external link Add to cart
PubChem 45038378 external link
Data Source Data ID Price
TRC
B515202 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 13.357686  LogD (pH = 7.4) 13.357686 
Log P 13.357686  Molar Refractivity 170.7499 cm3
Polarizability 68.53443 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
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
Melting Point
52-54°°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B515202 external link
A labelled fatty acid esters of 3-chloropropane-1,2-diol.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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