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5663-96-7,MFCD00004364
Catalog No.:AA003HR1
5663-96-7 | Oct-2-ynoic acid
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Technical Information
Catalog Number:
AA003HR1
Chemical Name:
Oct-2-ynoic acid
CAS Number:
5663-96-7
Molecular Formula:
C8H12O2
Molecular Weight:
140.1797
MDL Number:
MFCD00004364
IUPAC Name:
oct-2-ynoic acid
InChI:
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
InChI Key:
BQDKCWCMDBMLEH-UHFFFAOYSA-N
SMILES:
CCCCCC#CC(=O)O
EC Number:
227-121-3
UNII:
I7TMI3HR1Y
NSC Number:
75855
Properties
Computed Properties
 
Complexity:
159  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
140.084g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
140.182g/mol
Monoisotopic Mass:
140.084g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  

Synonyms
 
2-octynoic acid 
2-OCTYNOIC ACID 
EINECS 227-121-3 
UNII-I7TMI3HR1Y 
NSC 75855 
I7TMI3HR1Y 
BRN 1751225 
2-OA 
CHEBI:60295 
BQDKCWCMDBMLEH-UHFFFAOYSA-N 
MFCD00004364 
ACMC-1APG2 
Oct-2-ynoic acid 
Epitope ID:137475 
AC1L2J9S 
WLN: 5OV1UU1 
4-02-00-01714 (Beilstein Handbook Reference) 
SCHEMBL1088244 
CTK1H1621 
DTXSID50205205 
NSC75855 
ZINC1701836 
LMFA01030577 
5663-96-7 
NSC-75855 
AKOS006220769 
LS-98161 
TC-170356 
FT-0750287 
I14-62856 
C8H12O2 
CID21872 
C8-H12-O2 
FA(8:2) 
2-Octyn-1-oic acid 
m-Pentyl propiolate 
Propiolic acid, pentyl- 
Propiolic acid, pentyl ester 
2-Octynoicacid 
Pentylpropiolic acid 
Literature

Title: 2-octynoic acid inhibits hepatitis C virus infection through activation of AMP-activated protein kinase.

Journal: PloS one 20130101

Title: The role of natural killer (NK) and NK T cells in the loss of tolerance in murine primary biliary cirrhosis.

Journal: Clinical and experimental immunology 20120601

Title: Toll-like receptors in liver fibrosis: cellular crosstalk and mechanisms.

Journal: Frontiers in physiology 20120101

Title: Electrophile-modified lipoic derivatives of PDC-E2 elicits anti-mitochondrial antibody reactivity.

Journal: Journal of autoimmunity 20111101

Title: The multi-hit hypothesis of primary biliary cirrhosis: polyinosinic-polycytidylic acid (poly I:C) and murine autoimmune cholangitis.

Journal: Clinical and experimental immunology 20111001

Title: Fibrosis in autoimmune and cholestatic liver disease.

Journal: Best practice & research. Clinical gastroenterology 20110401

Title: Innate immunity and primary biliary cirrhosis: activated invariant natural killer T cells exacerbate murine autoimmune cholangitis and fibrosis.

Journal: Hepatology (Baltimore, Md.) 20110301

Title: Active sensitization and contact allergy to methyl 2-octynoate.

Journal: Contact dermatitis 20100201

Title: Primary biliary cirrhosis.

Journal: Seminars in immunopathology 20090901

Title: Induction of autoimmune cholangitis in non-obese diabetic (NOD).1101 mice following a chemical xenobiotic immunization.

Journal: Clinical and experimental immunology 20090301

Title: Palladium-catalyzed decarboxylative coupling of alkynyl carboxylic acids and aryl halides.

Journal: The Journal of organic chemistry 20090206

Title: Loss of tolerance in C57BL/6 mice to the autoantigen E2 subunit of pyruvate dehydrogenase by a xenobiotic with ensuing biliary ductular disease.

Journal: Hepatology (Baltimore, Md.) 20080801

Title: Primary biliary cirrhosis.

Journal: Orphanet journal of rare diseases 20080101

Title: Identification of 2-nonynoic acid, a cosmetic component, as a potential trigger of primary biliary cirrhosis.

Journal: Journal of autoimmunity 20060801

Title: 4,8-Dimethyldecanal, the aggregation pheromone of Tribolium castaneum, is biosynthesized through the fatty acid pathway.

Journal: Journal of chemical ecology 20050601

Title: Chemical xenobiotics and mitochondrial autoantigens in primary biliary cirrhosis: identification of antibodies against a common environmental, cosmetic, and food additive, 2-octynoic acid.

Journal: Journal of immunology (Baltimore, Md. : 1950) 20050501

Title: Frontalin: De novo biosynthesis of an aggregation pheromone component by Dendroctonus spp. bark beetles (Coleoptera: Scolytidae).

Journal: Insect biochemistry and molecular biology 20030801

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