Ethyl 3-oxohexanoate - CAS 3249-68-1

Catalog:	BB021311
Product Name:	Ethyl 3-oxohexanoate
CAS:	3249-68-1
Synonyms:	ethyl 3-oxohexanoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-oxohexanoate
Description:	Ethyl 3-oxohexanoate (CAS# 3249-68-1) is used in the synthesis of pharmaceutical agents such as the anti-HIV agent (+/-)-Calanolide A.Also used in the synthesis of potent and selective polymerase inhibitors.
Molecular Weight:	158.19
Molecular Formula:	C8H14O3
Canonical SMILES:	CCCC(=O)CC(=O)OCC
InChI:	InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
InChI Key:	KQWWVLVLVYYYDT-UHFFFAOYSA-N
Boiling Point:	104 °C (22 mmHg)
Density:	1.001 g/cm³
Solubility:	slightly
Appearance:	Colourless liquid with fruity, Slightly fatty odour
MDL:	MFCD00009401
LogP:	1.30880

Publication Number	Title	Priority Date
CN-112958151-A	Mesoporous poly-L-proline catalyst for catalytic synthesis of spiroindolone compounds and preparation method and application thereof	20210226
CN-112899246-A	Aldehyde ketone reductase KmAKR mutant and application thereof in catalytic synthesis of chiral alcohol	20210201
RU-2752940-C1	Method for producing substituted 5-hydroperoxy-5-alkyl-1,2-dioxolan-3-s	20201214
CN-111790437-A	Strontium-tantalum-titanium trimetal oxide catalyst for preparing 2-pentanone by liquid phase method ethanol and preparation method and application thereof	20200715
CN-111289657-A	Method for detecting fruit flavor components in main stream smoke of cigarette	20200331

PMID	Publication Date	Title	Journal
19763314	20091007	Free radical reaction between 2-benzoyl-1,4-benzoquinones and 1,3-dicarbonyl compounds	Organic & biomolecular chemistry
18516048	20080701	Synthesis enables identification of the cellular target of leucascandrolide A and neopeltolide	Nature chemical biology
18819474	20080701	Improved synthesis and pharmacological evaluation of racemic 11 -demethylcalanolide A	Yao xue xue bao = Acta pharmaceutica Sinica

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Complexity:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.094294304
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	158.094294304
Rotatable Bond Count:	6
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1