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1185060-41-6 molecular structure
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1-chloro-3-(hexadecanoyloxy)propan-2-yl octadecanoate

ChemBase ID: 176205
Molecular Formular: C37H71ClO4
Molecular Mass: 615.41024
Monoisotopic Mass: 614.50408843
SMILES and InChIs

SMILES:
C(C(CCl)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)CCl
InChI:
InChI=1S/C37H71ClO4/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/h35H,3-34H2,1-2H3
InChIKey:
FLDCAMVHHWVNHF-UHFFFAOYSA-N

Cite this record

CBID:176205 http://www.chembase.cn/molecule-176205.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 octadecanoate
IUPAC Traditional name
1-chloro-3-(hexadecanoyloxy)propan-2-yl octadecanoate
Synonyms
Octadecanoic Acid 1-(Chloromethyl)-2-[(1-oxohexadecyl)oxy]ethyl Ester
rac 1-Palmitoyl-2-stearoyl-3-chloropropanediol
CAS Number
1185060-41-6
PubChem SID
164232115
PubChem CID
46782678

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P163500 external link Add to cart
PubChem 46782678 external link
Data Source Data ID Price
TRC
P163500 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 14.246823  LogD (pH = 7.4) 14.246823 
Log P 14.246823  Molar Refractivity 179.9519 cm3
Polarizability 72.22566 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
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Toluene expand Show data source
Apperance
White Solid expand Show data source
Melting Point
54-56°C expand Show data source
Storage Condition
Hygroscopic, -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 - P163500 external link
1-Palmitoyl-2-stearoyl-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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