3-Methylcyclohexanone - CAS 591-24-2

Catalog:	BB030279
Product Name:	3-Methylcyclohexanone
CAS:	591-24-2
Synonyms:	3-methylcyclohexan-1-one

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	3-methylcyclohexan-1-one
Description:	3-Methylcyclohexanone (CAS# 591-24-2) is used as a fragrant and flavouring agent.
Molecular Weight:	112.17
Molecular Formula:	C7H12O
Canonical SMILES:	CC1CCCC(=O)C1
InChI:	InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
InChI Key:	UJBOOUHRTQVGRU-UHFFFAOYSA-N
Boiling Point:	169-170 °C
Melting Point:	-73.5 °C
Density:	0.914 g/cm³
Appearance:	Liquid
MDL:	MFCD00001639
LogP:	1.76560
Vapor Pressure:	1.5 [mmHg]

Publication Number	Title	Priority Date
CN-113058644-A	Catalyst for catalyzing oxidative dehydrogenation and hydrogenation of organic compounds and application thereof	20210319
CN-112662639-A	Short-chain alcohol dehydrogenase and application thereof	20210121
CN-112280761-A	Recombinant transaminase, mutant of recombinant transaminase and application of mutant	20201116
KR-102228695-B1	Waterproof coating agent manufacturing method and construction method using thereof	20201021
CN-111574351-A	Long-wavelength hydroxymethyl phenyl ketone photoinitiator and preparation method thereof	20200512

PMID	Publication Date	Title	Journal
23381774	20130701	Biochemical characterization of an alcohol dehydrogenase from Ralstonia sp	Biotechnology and bioengineering
22801591	20120904	Enhanced enantioselectivity of 3-methylcyclohexanone by mixed diol host compounds	Chemical communications (Cambridge, England)
20973584	20101102	Probing enantioselectivity on chirally modified Cu(110), Cu(100), and Cu(111) surfaces	Langmuir : the ACS journal of surfaces and colloids
19908911	20091120	Asymmetric total syntheses of cyclic nitrone-containing phlegmarine-type Lycopodium alkaloids, lycoposerramines-X and -Z	The Journal of organic chemistry
19559624	20090715	Enaminones 10. Molecular modeling aspects of the 5-methylcyclohexenone derivatives	Bioorganic & medicinal 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, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	96.6
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:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4