3-methyl cyclohexanone

3-methylcyclohexanone

CAS: 591-24-2 C7 H12 O MW: 112.17184000 camphoreous

Identification

Name3-methyl cyclohexanone
IUPAC3-methylcyclohexan-1-one
CAS Number591-24-2
EINECS209-710-7
FDA UNII255L4HTY2B
Molecular FormulaC7 H12 O
Molecular Weight112.17184000
MDL NumberMFCD00001639
Nikkaji NumberJ1.214I
Beilstein0969804

Regulatory

JECFA Food Flavoring1103 3-methylcyclohexanone
DG SANTE Food Flavourings07.180 3-methylcyclohexanone
FEMA Number3947
FDANo longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF)591-24-2 ; 3-METHYLCYCLOHEXANONE

Physical Properties

Appearance colorless clear liquid (est)
Assay 97.00 to 100.00
Food Chemicals Codex Listed No
Specific Gravity 0.91400 to 0.91900 @ 25.00 °C.
Pounds per Gallon - (est). 7.605 to 7.647
Refractive Index 1.44000 to 1.45000 @ 20.00 °C.
Boiling Point 169.00 to 170.00 °C. @ 760.00 mm Hg
Vapor Pressure 1.575000 mmHg @ 25.00 °C. (est)
Flash Point 125.00 °F. TCC ( 51.67 °C. )
logP (o/w) 1.356 (est)
Soluble in alcohol
Insoluble in water

Organoleptic Properties

Odor Description at 10.00 % in dipropylene glycol.

Safety Information

Preferred SDSView
Oral/Parenteral Toxicityintravenous-dog LDLo 310 mg/kg
Dermal ToxicityNot determined
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements', 'VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION\nCARDIAC: CHANGE IN RATE']

Safety in Use

Categoryflavoring agents
Recommendation for 3-methyl cyclohexanone usage levels up tonot for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU)0.12 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA)0.10 (μg/capita/day)
Structure ClassII
baked goods10.00000
beverages(nonalcoholic)5.00000
beverages(alcoholic)-
breakfast cereal-
cheese-
chewing gum50.00000
condiments / relishes-
confectionery froastings-
egg products-
fats / oils-
fish products-
frozen dairy5.00000
fruit ices-
gelatins / puddings-
granulated sugar-
gravies-
hard candy-
imitation dairy-
instant coffee / tea-
jams / jellies-
meat products-
milk products-
nut products-
other grains-
poultry-
processed fruits-
processed vegetables-
reconstituted vegetables-
seasonings / flavors-
snack foods-
soft candy25.00000
soups-
sugar substitutes-
sweet sauces-

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Potential Uses

FR balsam FL/FR camphor tree bark FL herbal FR lavender FR rosemary oil replacer

Natural Occurrence

beef fat heated beef fat PMC buchu oil cornmint oil cornmint oil india @ trace% Data pennyroyal oil peppermint leaf peppermint oil

Synonyms

cyclohexanone, 3-methyl- 3- methyl-cyclohexanone 3- methylcyclohexan-1-one (±)-3- methylcyclohexanone 3- methylcyclohexanone tetrahydro-m-cresol tetrahydro-meta-cresol PubMed: Clathrates of TETROL: Further Aspects of the Selective Inclusion of Methylcyclohexanones in Their Energetically Unfavorable Axial Methyl Conformations. PubMed: Two subtle amino Acid changes in a transaminase substantially enhance or invert enantiopreference in cascade syntheses. PubMed: Cloning, expression and characterization of a versatile Baeyer-Villiger monooxygenase from Dietzia sp. D5. PubMed: Intrinsic optical activity and conformational flexibility: the role of size-dependent ring morphology in model cycloketones. PubMed: Changes in acaricidal potency by introducing functional radicals and an acaricidal constituent isolated from Schizonepeta tenuifolia. PubMed: Microbial monooxygenase amperometric biosensor for monitoring of Baeyer-Villiger biotransformation. PubMed: 3-methylcyclohexanone thiosemicarbazone: determination of E/Z isomerization barrier by dynamic high-performance liquid chromatography, configuration assignment and theoretical study of the mechanisms involved by the spontaneous, acid and base catalyzed processes. PubMed: Enhanced enantioselectivity of 3-methylcyclohexanone by mixed diol host compounds. PubMed: Probing enantioselectivity on chirally modified Cu(110), Cu(100), and Cu(111) surfaces. PubMed: Asymmetric total syntheses of cyclic nitrone-containing phlegmarine-type Lycopodium alkaloids, lycoposerramines-X and -Z. PubMed: Total synthesis of (+)-neomarinone. PubMed: Nitration versus nitrosation chemistry of menthofuran: remarkable fragmentation and dimerization pathways and expeditious entry into dehydromenthofurolactone. PubMed: Enantioselective separation on a naturally chiral surface. PubMed: Enantiospecific desorption of chiral compounds from chiral Cu(643) and achiral Cu(111) surfaces. PubMed: Metabolic fate of S-(-)-pulegone in rat. PubMed: Metabolic fate of menthofuran in rats. Novel oxidative pathways. PubMed: STEREOCHEMICAL ASPECTS OF THE METABOLISM OF THE ISOMERIC METHYLCYCLOHEXANOLS AND METHYLCYCLOHEXANONES.