1-Acetylcyclohexane - CAS 823-76-7

Catalog:	BB036806
Product Name:	1-Acetylcyclohexane
CAS:	823-76-7
Synonyms:	1-cyclohexylethanone; 1-cyclohexylethanone

Technical Data

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Computed Properties

IUPAC Name:	1-cyclohexylethanone
Description:	1-Acetylcyclohexane (CAS# 823-76-7) is used in the synthesis of thiosemicarbazide derivatives which exhibits biological activity.
Molecular Weight:	126.20
Molecular Formula:	C8H14O
Canonical SMILES:	CC(=O)C1CCCCC1
InChI:	InChI=1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3
InChI Key:	RIFKADJTWUGDOV-UHFFFAOYSA-N
Boiling Point:	181 °C
Density:	0.91 g/cm³
Appearance:	Clear colorless liquid
MDL:	MFCD00040418
LogP:	2.15570

Publication Number	Title	Priority Date
WO-2021105641-A1	N2-arylmethyl-4-haloalkyl-pyridazin-3-one cftr modulators for the treatment of cystic fibrosis	20191128
WO-2021047584-A1	SUBSTITUTED (2-AZABICYCLO [3.1.0] HEXAN-2-YL) PYRAZOLO [1, 5-a] PYRIMIDINE AND IMIDAZO [1, 2-b] PYRIDAZINE COMPOUNDS AS TRK KINASES INHIBITORS	20190911
EP-3789378-A1	Piperidines or piperidones substituted with urea and heteroaryl	20190906
US-2021062062-A1	Coolant composition and cooling system	20190826
WO-2021032033-A1	Pyridazinol compound, derivative thereof, preparation method therefor, herbicidal composition and use thereof	20190816

PMID	Publication Date	Title	Journal
22849715	20120817	The role of acid catalysis in the Baeyer-Villiger reaction. A theoretical study	The Journal of organic chemistry
22075635	20120501	Cloning, expression and characterization of a eukaryotic cycloalkanone monooxygenase from Cylindrocarpon radicicola ATCC 11011	Applied microbiology and biotechnology
20223063	20100301	Simple in situ monitoring of a complex catalytic reaction network at high pressure by attenuated total reflection Fourier transform infrared spectroscopy	Applied spectroscopy
18318476	20080407	Computational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts	Inorganic chemistry

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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

Complexity:	101
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.104465066
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	126.104465066
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2