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Ethyl 4-oxopentanoate

CAT: 0804-HY-W010293Size: 1 EachDry Ice: NoHazardous: No
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Description
Ethyl 4-oxopentanoate is a carbonyl substrate targeting Rhodococcus erythropolis carbonyl reductase (RECR) [1].
CAS Number
539-88-8
UNSPSC
12352211
Hazard Statement
H227, H302+H332, H319
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
99.93
Smiles
O=C(CCC(C)=O)OCC
Molecular Formula
C7H12O3
Molecular Weight
144.17
Precautions
H227, H302+H332, H319
References & Citations
[1]Zelinski T, et al. A kinetic study and application of a novel carbonyl reductase isolated from Rhodococcus erythropolis. Bioorg Med Chem. 1994 Jun;2 (6) :421-8.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

Ethyl levulinate

Ethyl levulinate is an oxo carboxylic acid.

CAS Number539-88-8
PubChem CID10883
IUPAC Nameethyl 4-oxopentanoate
Molecular FormulaC7H12O3
Molecular Weight144.17
XLogP0.1
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity129
SMILES
CCOC(=O)CCC(=O)C
InChI
InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChIKey
GMEONFUTDYJSNV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl levulinate
CAS: 539-88-8
CID: 10883
Formula: C7H12O3
MW: 144.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight144.17
XLogP30.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass144.078644241
Monoisotopic Mass144.078644241
Topological Polar Surface Area43.4 Ų
Heavy Atom Count10
Formal Charge0
Complexity129
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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