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1191-41-9 molecular structure
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ethyl octadeca-9,12,15-trienoate

ChemBase ID: 104250
Molecular Formular: C20H34O2
Molecular Mass: 306.48276
Monoisotopic Mass: 306.25588033
SMILES and InChIs

SMILES:
CCOC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
Canonical SMILES:
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC
InChI:
InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3
InChIKey:
JYYFMIOPGOFNPK-UHFFFAOYSA-N

Cite this record

CBID:104250 http://www.chembase.cn/molecule-104250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl octadeca-9,12,15-trienoate
IUPAC Traditional name
ethyl octadeca-9,12,15-trienoate
Synonyms
ETHYL LINOLENATE
Ethyl linolenate
LINOLENIC ACID ETHYL ESTER
9,12,15-Octadecatrienoic acid ethyl ester
Linolenic acid ethyl ester
Ethyl linolenate
CAS Number
1191-41-9
EC Number
214-734-6
MDL Number
MFCD07371452
Beilstein Number
1728340
PubChem SID
162091660
24882201
PubChem CID
6371716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6371716 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.5626574  LogD (pH = 7.4) 6.5626574 
Log P 6.5626574  Molar Refractivity 99.1531 cm3
Polarizability 37.64706 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
166-168 °C/1 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.89 g/ml expand Show data source
0.892 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.468(lit.) expand Show data source
n20/D 1.469 expand Show data source
Storage Condition
0°C expand Show data source
RTECS
RG2185000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
80-85% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3(CH2CH=CH)3(CH2)7COOC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155245 external link
(Ethyl linolenate) Purity: ≥98% Sealed ampule. 1 ml = approx. 0.89 g
Sigma Aldrich - 62180 external link
Biochem/physiol Actions
Ethyl linolenate, an ester of ethanol with linolenic acid, is one metabolite of alcohol. Ethyl linolenate has promitogeinc effects in hepatic stellate cells (HSC) and activates HSC 1. Ethyl linolenate increases cyclin E expression and cyclin E/CDK2 activity in HSC, underlying its promitogenic effect 2.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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