Ethyl 4-oxocyclohexanecarboxylate - CAS 17159-79-4

Name: Ethyl 4-oxocyclohexanecarboxylate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB012760
Product Name:	Ethyl 4-oxocyclohexanecarboxylate
CAS:	17159-79-4
Synonyms:	ethyl 4-oxocyclohexane-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 4-oxocyclohexane-1-carboxylate
Description:	A cyclohexanone derivative used in the study of cyclohexanone monooxygenase and its mutants as catalysts.
Molecular Weight:	170.21
Molecular Formula:	C9H14O3
Canonical SMILES:	CCOC(=O)C1CCC(=O)CC1
InChI:	InChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3
InChI Key:	ZXYAWONOWHSQRU-UHFFFAOYSA-N
Boiling Point:	150-152 °C (40 mmHg)
Purity:	95 %
Density:	1.068 g/cm³
Appearance:	Clear colorless to yellow liquid
MDL:	MFCD00013285
LogP:	1.30880

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]C11H21ClO
Undecanoyl chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021203007-A1	Substituted 5-hydroxyindole compounds as modulators of alpha-1 antitrypsin	20200403
WO-2021158634-A1	Irak degraders and uses thereof	20200203
JP-2021109846-A	New amide derivative	20200110
CN-113121527-A	Tricyclic compound and use thereof	20191231
US-2021300912-A1	Aryl hydrocarbon receptor (ahr) agonists and uses thereof	20191220

PMID	Publication Date	Title	Journal
20405933	20100521	Aminodifluorosulfinium salts: selective fluorination reagents with enhanced thermal stability and ease of handling	The Journal of organic chemistry
19129629	20090101	Synthesis of novel conjugates of tetraoxane endoperoxide with bis(quaternary ammonium salts)	Bioscience, biotechnology, and biochemistry
16268594	20051111	Practical synthesis of a neuropeptide Y antagonist via stereoselective addition to a ketene	The Journal of organic chemistry

Complexity:	176
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.094294304
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	170.094294304
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6