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4-methyl cyclohexanone

Chemical Structure

General Material Information

Preferred name 4-methyl cyclohexanone
Trivial Name 4-Methylcyclohexanone
Short Description 4-methylcyclohexanone
Formula C7 H12 O
CAS Number 589-92-4
FEMA Number 3948
ECHA Number 209-665-3
FDA UNII 0L1R78K79S
Nikkaji Number J1.213K
Beilstein Number 0506746
MDL MFCD00001643
NMR Predictor External link
JECFA Food Flavoring 1104 4-methylcyclohexanone
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 589-92-4 ; 4-METHYLCYCLOHEXANONE
Synonyms
  • cyclohexanone, 4-methyl-
  • 4-methyl-1-cyclohexanone
  • 1-methyl-4-oxocyclohexane
  • 4-methyl-cyclohexanone
  • 4-methylcyclohexan-1-one
  • 4-methylcyclohexanone
  • p- methylcyclohexanone
  • tetrahydro-p-cresol
  • 4-methylcyclohexan-1-one
  • 4-Methylcyclohexanone
  • 4-Methyl-1-cyclohexanone
  • NSC 3816

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Literature & References

4-methylcyclohexan-1-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:589-92-4
Pubchem (cid):11525
Pubchem (sid):134976729
Publications by PubMed
Clathrates of TETROL: selective inclusion of methylcyclohexanones in their energetically unfavorable axial methyl conformations.
Changes in acaricidal potency by introducing functional radicals and an acaricidal constituent isolated from Schizonepeta tenuifolia.
Microbial monooxygenase amperometric biosensor for monitoring of Baeyer-Villiger biotransformation.
Functional characterization of a novel tropinone reductase-like gene in Dendrobium nobile Lindl.
Molecular cloning and characterization of a tropinone reductase from Dendrobium nobile Lindl.
Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction.
Viability of free and encapsulated Escherichia coli overexpressing cyclopentanone monooxygenase monitored during model Baeyer-Villiger biooxidation by confocal laser scanning microscopy.
A concise total synthesis of (+/-)-acutifolone A.
Catalytic oxidation with air of cyclohexanone to dicarboxylic acids on synthetic carbons. Effect of supported metals and solvents.
A concise formal synthesis of alkaloid cryptotackiene and substituted 6H-indolo[2,3-b]quinolines.
N-terminal 4-imidazolidinone prodrugs of Leu-enkephalin: synthesis, chemical and enzymatic stability studies.
Diastereoselective Vinyl Phosphate/beta-Keto Phosphonate Rearrangements.
Metabolic studies with nonnutritive sweeteners cyclooctylsulfamate and 4-methylcyclohexylsulfamate.
STEREOCHEMICAL ASPECTS OF THE METABOLISM OF THE ISOMERIC METHYLCYCLOHEXANOLS AND METHYLCYCLOHEXANONES.
The reaction of phenylmagnesium bromide with 2-chloro-4-methylcyclohexanone.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB31540
FooDB:FDB008150
Export Tariff Code:2914.29.5000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 112.17183685303
Specific gravity @ 25 °C
Pounds per Gallon 7.689 to 7.772
Refractive Index 1.441 to 1.452 @ 20 °C
Boiling Point 169 to 171°C @ 760 mm Hg
Vapor Pressure 1.5 mmHg @ 25 °C
Flash Point TCC Value 40.56 °C TCC
logP (o/w) 1.38
Solubility
alcohol Yes
water, 7092 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Animal
musty, animal
General comment At 10.00 % in propylene glycol. musty animal

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 10 - Flammable.
R 22 - Harmful if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 16 - Keep away from sources of ignition - No Smoking.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
intravenous-dog LDLo 370 mg/kg
CARDIAC: CHANGE IN RATE VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 236, Pg. 633, 1953.

oral-mouse LD50 1600 mg/kg
"Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4783, 1982.

oral-rat LD50 800 mg/kg
"Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4783, 1982.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 4-methyl cyclohexanone usage levels up to:
not for fragrance use.
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 19
Click here to view publication 19
average usual ppmaverage maximum ppm
baked goods: 10.0000025.00000
beverages(nonalcoholic): 5.0000010.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: 50.00000100.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 5.0000010.00000
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 candy: 25.0000050.00000
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):589-92-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11525
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2297
WGK Germany:1
4-methylcyclohexan-1-one
Chemidplus:0000589924
RTECS:GW1750200 for cas# 589-92-4