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5561-99-9 molecular structure
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(11Z)-icos-11-enoic acid

ChemBase ID: 125171
Molecular Formular: C20H38O2
Molecular Mass: 310.51452
Monoisotopic Mass: 310.28718046
SMILES and InChIs

SMILES:
O=C(O)CCCCCCCCC/C=C\CCCCCCCC
Canonical SMILES:
CCCCCCCC/C=C\CCCCCCCCCC(=O)O
InChI:
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
InChIKey:
BITHHVVYSMSWAG-KTKRTIGZSA-N

Cite this record

CBID:125171 http://www.chembase.cn/molecule-125171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(11Z)-icos-11-enoic acid
IUPAC Traditional name
cis-11-eicosenoic acid
Synonyms
Gondoic acid
cis-Gondoic acid
cis-11-Eicosenoic acid
11-Eicosenoic acid
11Z-Eicosenoic acid
cis-11-Icosenoic acid
(11Z)-Icos-11-enoic acid
11-Eicosenoic acid
cis-11-Eicosenoic acid
巨头鲸鱼酸
顺式-11-二十碳烯酸
CAS Number
5561-99-9
MDL Number
MFCD00010506
Beilstein Number
1727313
PubChem SID
24868431
24894523
162219521
PubChem CID
5282768
CHEBI ID
32425
Chemspider ID
4445895
KEGG ID
C16526
Wikipedia Title
11-Eicosenoic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 7.0171304 
LogD (pH = 7.4) 5.257995  Log P 7.672936 
Molar Refractivity 96.6042 cm3 Polarizability 37.85601 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
23-24 °C expand Show data source
23-24 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
110 °C (230 °F) expand Show data source
Density
0.883 g/mL expand Show data source
0.883 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4606(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99% (capillary GC) expand Show data source
≥99.0% (GC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)7CH=CH(CH2)9CO2H expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E3635 external link
包装
1 g in ampule
100 mg in ampule
Sigma Aldrich - 44878 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 44878.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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