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10191-25-0,MFCD11040434
Catalog No.:AA0005UN
10191-25-0 | Pentanoic acid, 3-oxo-
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Technical Information
Catalog Number:
AA0005UN
Chemical Name:
Pentanoic acid, 3-oxo-
CAS Number:
10191-25-0
Molecular Formula:
C5H8O3
Molecular Weight:
116.1152
MDL Number:
MFCD11040434
IUPAC Name:
3-oxopentanoic acid
InChI:
InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)
InChI Key:
FHSUFDYFOHSYHI-UHFFFAOYSA-N
SMILES:
CCC(=O)CC(=O)O
UNII:
090PW368EP
Properties
Computed Properties
 
Complexity:
106  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
116.047g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
116.116g/mol
Monoisotopic Mass:
116.047g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1  

Synonyms
 
3-oxopentanoate 
3-Oxopentanoic acid 
Propionylacetic Acid 
3-keto valeric acid 
3-Ketopentanoic Acid 
UNII-090PW368EP 
090PW368EP 
3-Oxo-n-valeric Acid 
SCHEMBL24358 
AC1L97U2 
AMOT0383 
CHEBI:27401 
10191-25-0 
CTK0H1729 
DTXSID50331432 
FHSUFDYFOHSYHI-UHFFFAOYSA-N 
ZINC901313 
LMFA01060005 
MFCD11040434 
AKOS006306797 
AM85448 
BB0295555 
DB-058733 
3-oxovaleric acid 
TC-070319 
FT-0673435 
C02233 
|A-Ketopentanoic Acid 
FA(5:0(Ke)) 
CID439684 
A16300 
Pentanoic acid, 3-oxo- 
3-oxo-pentanoic acid 
3-Oxopentanoate 
3-Oxopentanoicacid 
beta-Ketopentanoate 
3-Ketovaleric acid 
Literature

Title: Enzymatic functions of wild tomato methylketone synthases 1 and 2.

Journal: Plant physiology 20100901

Title: Interrelations between C4 ketogenesis, C5 ketogenesis, and anaplerosis in the perfused rat liver.

Journal: The Journal of biological chemistry 20091009

Title: Lowest transition state for the chirality-determining step in Ru((R)-BINAP)-catalyzed asymmetric hydrogenation of methyl-3-oxobutanoate.

Journal: Journal of the American Chemical Society 20081224

Title: (Z)-Methyl 3-(4-ethoxy-anilino)but-2-enoate.

Journal: Acta crystallographica. Section E, Structure reports online 20080601

Title: Volatile ketone formation in bacteria: release of 3-oxopentanoate by soil pseudomonads during growth on heptanoate.

Journal: Current microbiology 20010401

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