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55726-27-7 molecular structure
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octadeca-9,12,15-trienoyl octadeca-9,12,15-trienoate

ChemBase ID: 153448
Molecular Formular: C36H58O3
Molecular Mass: 538.84392
Monoisotopic Mass: 538.43859572
SMILES and InChIs

SMILES:
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
Canonical SMILES:
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
InChI:
InChI=1S/C36H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20H,3-4,9-10,15-16,21-34H2,1-2H3
InChIKey:
FPWRACULEOPBSB-UHFFFAOYSA-N

Cite this record

CBID:153448 http://www.chembase.cn/molecule-153448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octadeca-9,12,15-trienoyl octadeca-9,12,15-trienoate
IUPAC Traditional name
octadeca-9,12,15-trienoyl octadeca-9,12,15-trienoate
Synonyms
(cis,cis,cis)-9,12,15-Octadecatrienoic anhydride
Linolenic anhydride
CAS Number
55726-27-7
PubChem SID
162247587
PubChem CID
15920421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L4753 external link Add to cart Please log in.
Data Source Data ID
PubChem 15920421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.254083  LogD (pH = 7.4) 12.254083 
Log P 12.254083  Molar Refractivity 176.0654 cm3
Polarizability 66.5143 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds 28  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
liquid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~98% expand Show data source
Shipped in
dry ice expand Show data source
Empirical Formula (Hill Notation)
C36H58O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L4753 external link
Packaging
Sealed ampule.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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