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51930-97-3 molecular structure
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1-chloro-3-(hexadecanoyloxy)propan-2-yl hexadecanoate

ChemBase ID: 162383
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:162383 http://www.chembase.cn/molecule-162383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
IUPAC Traditional name
1-chloro-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
Synonyms
Hexadecanoic Acid 1,1’-[1-Chloromethyl)-1,2-ethanediyl] Ester
3-Chloropropane-1,2-diol Dipalmiate
rac 1,2-Di-palmitoyl-3-chloropropanediol
3-MCPD-1,2-dipalmitoyl Ester
rac 1,2-Bis-palmitoyl-3-chloropropanediol
CAS Number
51930-97-3
PubChem SID
162256518
PubChem CID
171090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B515200 external link Add to cart
PubChem 171090 external link
Data Source Data ID Price
TRC
B515200 external link Add to cart Please log in.
Data Source Data ID
PubChem 171090 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 68.53895 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
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
62-64°C expand Show data source
Storage Condition
-20°C Freezer 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 - B515200 external link
1,2-Bis-palmitoyl-3-chloropropanediol is a fatty acid ester with glycerol chlorohydrins found in a variety of vegetable oils.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hamlet, C., et al.: Food Addit. Contam., 19, 619 (2002)
  • • Zelinkova, Z., et al.: Eur. Food Res. Technol., 228, 571 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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