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Ethyl 5-oxohexanoate

CAT: 0127-OR59873-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR59873-01Size:1 g
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CAS Number
13984-57-1
Synonyms
Ethyl 4-acetylbutanoate
MDL Number
MFCD00009213
Purity
98%
Smiles
CCOC(=O)CCCC(=O)C

Chemical Information

Ethyl 5-oxohexanoate
CAS Number13984-57-1
PubChem CID84130
IUPAC Nameethyl 5-oxohexanoate
Molecular FormulaC8H14O3
Molecular Weight158.19
XLogP0.4
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity140
SMILES
CCOC(=O)CCCC(=O)C
InChI
InChI=1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3
InChIKey
MGPSIDGTLFKDEY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 5-oxohexanoate
CAS: 13984-57-1
CID: 84130
Formula: C8H14O3
MW: 158.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.19
XLogP30.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass158.094294304
Monoisotopic Mass158.094294304
Topological Polar Surface Area43.4 Ų
Heavy Atom Count11
Formal Charge0
Complexity140
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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