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69254-37-1 molecular structure
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(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

ChemBase ID: 131507
Molecular Formular: C20H32O2
Molecular Mass: 304.46688
Monoisotopic Mass: 304.24023026
SMILES and InChIs

SMILES:
C(=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CCCCC
Canonical SMILES:
CCCCCC=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChI:
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
InChIKey:
YZXBAPSDXZZRGB-DOFZRALJSA-N

Cite this record

CBID:131507 http://www.chembase.cn/molecule-131507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
IUPAC Traditional name
arachidonic acid
Synonyms
Arachidonic acid-5,6,8,9,11,12,14,15-d8
CAS Number
69254-37-1
MDL Number
MFCD00065888
PubChem SID
162225785
PubChem CID
3246804

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A9312 external link Add to cart Please log in.
Data Source Data ID
PubChem 3246804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.819772  H Acceptors
H Donor LogD (pH = 5.5) 5.8251953 
LogD (pH = 7.4) 4.052063  Log P 6.5871706 
Molar Refractivity 99.954 cm3 Polarizability 37.14881 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
methyl acetate solution expand Show data source
Flash Point
-16 °C expand Show data source
3 °F expand Show data source
Mass Shift
M+8 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1231 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
11-36-66-67 expand Show data source
Safety Statements
16-26-29-33 expand Show data source
RID/ADR
UN 1231 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Concentration
10 mg/mL expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A9312 external link
Other Notes
Primarily d8-arachidonic acid, also contains d6- and d7-arachidonic acids. Contains ≤1% d0-arachidonic acid.
包装
Packaged under Argon

REFERENCES

REFERENCES

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PATENTS

PATENTS

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