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105500-09-2 molecular structure
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(8R)-8-hydroxyicosa-5,9,11,14-tetraenoic acid

ChemBase ID: 155214
Molecular Formular: C20H32O3
Molecular Mass: 320.46628
Monoisotopic Mass: 320.23514488
SMILES and InChIs

SMILES:
CCCCC/C=C/C/C=C/C=C/[C@@H](C/C=C/CCCC(=O)O)O
Canonical SMILES:
CCCCC/C=C/C/C=C/C=C/[C@@H](C/C=C/CCCC(=O)O)O
InChI:
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/t19-/m0/s1
InChIKey:
NLUNAYAEIJYXRB-IBGZPJMESA-N

Cite this record

CBID:155214 http://www.chembase.cn/molecule-155214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8R)-8-hydroxyicosa-5,9,11,14-tetraenoic acid
IUPAC Traditional name
(8R)-8-hydroxyicosa-5,9,11,14-tetraenoic acid
Synonyms
8(R)-HETE
8(R)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid
CAS Number
105500-09-2
EC Number
200-578-6
MDL Number
MFCD00065823
PubChem SID
24895602
162249352
PubChem CID
71312104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H3894 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.676901  H Acceptors
H Donor LogD (pH = 5.5) 4.47331 
LogD (pH = 7.4) 2.6954656  Log P 5.35636 
Molar Refractivity 101.4695 cm3 Polarizability 37.740055 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
14 °C expand Show data source
57.2 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1170 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
7-16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
GHS Precautionary statements
P210 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1170 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~98% expand Show data source
Concentration
~100 μg/mL in ethanol expand Show data source
Shipped in
dry ice expand Show data source
Empirical Formula (Hill Notation)
C20H32O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H3894 external link
Packaging
Packaged under argon.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H3894.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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