4-Methylcyclohexanone - CAS 589-92-4

Catalog:	BB030223
Product Name:	4-Methylcyclohexanone
CAS:	589-92-4
Synonyms:	4-methylcyclohexan-1-one

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	4-methylcyclohexan-1-one
Description:	4-Methylcyclohexanone (CAS# 589-92-4) is a useful research chemical.
Molecular Weight:	112.17
Molecular Formula:	C7H12O
Canonical SMILES:	CC1CCC(=O)CC1
InChI:	InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
InChI Key:	VGVHNLRUAMRIEW-UHFFFAOYSA-N
Boiling Point:	169-171 °C
Melting Point:	-41 °C
Purity:	98 %
Density:	0.914 g/cm³
Solubility:	7092 mg/L at 25 °C (est)
Appearance:	Clear slightly yellow liquid.
Storage:	Flammables area
MDL:	MFCD00001643
LogP:	1.76560
Vapor Pressure:	1.5 [mmHg]

Publication Number	Title	Priority Date
CN-113307318-A	Energy-saving synergist for boiler water treatment	20210728
CN-113307318-B	Energy-saving synergist for boiler water treatment	20210728
CN-113198472-A	Magnetic catalyst and preparation and application thereof	20210413
CN-113058644-A	Catalyst for catalyzing oxidative dehydrogenation and hydrogenation of organic compounds and application thereof	20210319
CN-112940740-A	Synthesis method of 4-substituent cyclohexanone liquid crystal material	20210203

PMID	Publication Date	Title	Journal
22606184	20120401	(2S,4S)-2-[(S,E)-2-Bromo-1-nitro-methyl-3-phenyl-all-yl]-4-methyl-cyclo-hexa-none	Acta crystallographica. Section E, Structure reports online
22239272	20120208	Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction	Journal of the American Chemical Society
21983971	20120201	Viability of free and encapsulated Escherichia coli overexpressing cyclopentanone monooxygenase monitored during model Baeyer-Villiger biooxidation by confocal laser scanning microscopy	Biotechnology letters
21754845	20110601	2,4-Bis(2-eth-oxy-phen-yl)-7-methyl-3-aza-bicyclo-[3.3.1]nonan-9-one	Acta crystallographica. Section E, Structure reports online
19641787	20090821	A concise total synthesis of (+/-)-acutifolone A	Organic & biomolecular chemistry

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	86.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.088815002
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.088815002
Rotatable Bond Count:	0
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4