Home > Compound List > Compound details
1336935-05-7 molecular structure
click picture or here to close

3-chloro-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

ChemBase ID: 175861
Molecular Formular: C39H73ClO4
Molecular Mass: 641.44752
Monoisotopic Mass: 640.5197385
SMILES and InChIs

SMILES:
C(C(OC(=O)CCCCCCCCCCCCCCCCC)CCl)OC(=O)CCCCCCC/C=C\CCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)CCl
InChI:
InChI=1S/C39H73ClO4/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/h17,19,37H,3-16,18,20-36H2,1-2H3/b19-17-
InChIKey:
RDDRRJZMDSQIKB-ZPHPHTNESA-N

Cite this record

CBID:175861 http://www.chembase.cn/molecule-175861.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate
IUPAC Traditional name
3-chloro-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate
Synonyms
rac 1-Oleoyl-2-stearoyl-3-chloropropanediol
CAS Number
1336935-05-7
PubChem SID
164231771
PubChem CID
71751317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O532900 external link Add to cart
PubChem 71751317 external link
Data Source Data ID Price
TRC
O532900 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 14.774038  LogD (pH = 7.4) 14.774038 
Log P 14.774038  Molar Refractivity 190.2705 cm3
Polarizability 75.67415 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 37  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
Hazy 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 - O532900 external link
New lipids in food protein hydrolyzates.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle