EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

4-methyl cyclohexanone
4-methylcyclohexanone

Supplier Sponsors

Name:4-methylcyclohexan-1-one
CAS Number: 589-92-4Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:209-665-3
FDA UNII:0L1R78K79S
Nikkaji Web:J1.213K
Beilstein Number:0506746
MDL:MFCD00001643
XlogP3:1.40 (est)
Molecular Weight:112.17184000
Formula:C7 H12 O
NMR Predictor:Predict (works with chrome or firefox)
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:1104 4-methylcyclohexanone
FEMA Number:3948 4-methylcyclohexanone
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):589-92-4 ; 4-METHYLCYCLOHEXANONE
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.92400 to 0.93400 @ 25.00 °C.
Pounds per Gallon - (est).: 7.689 to 7.772
Refractive Index:1.44100 to 1.45200 @ 20.00 °C.
Boiling Point: 169.00 to 171.00 °C. @ 760.00 mm Hg
Vapor Pressure:1.500000 mmHg @ 25.00 °C. (est)
Flash Point: 105.00 °F. TCC ( 40.56 °C. )
logP (o/w): 1.380
Soluble in:
 alcohol
 water, 7092 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: animal
Odor Strength:medium ,
recommend smelling in a 10.00 % solution or less
musty animal
Odor Description:at 10.00 % in propylene glycol. musty animal
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
4-Methylcyclohexanone
EMD Millipore
For experimental / research use only.
4-Methylcyclohexanone
Jiangyin Healthway
4-Methyl Cyclohexanone
New functional food ingredients
Parchem
4-methyl cyclohexanone
Penta International
4-METHYLCYCLOHEXANONE
Santa Cruz Biotechnology
For experimental / research use only.
4-Methylcyclohexanone
Sigma-Aldrich
4-Methylcyclohexanone, ≥99%
Certified Food Grade Products
TCI AMERICA
For experimental / research use only.
4-Methylcyclohexanone >98.0%(GC)
WholeChem
4-Methylcyclohexanone
 
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
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
 
References:
 4-methylcyclohexan-1-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:589-92-4
Pubchem (cid):11525
Pubchem (sid):134976729
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (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
RSC Learn Chemistry:View
 
Potential Blenders and core components note
For Odor
No odor group found for these
(Z)-
oleyl alcohol
FR
amber
amber
amber furan
FR
ambergris naphthol
FR
ambrinol
FR
alpha-
ambrinol
FL/FR
animal
animal carbolactone
FR
iso
butyl quinoline
FR
iso
butyl quinoline
FR
civet absolute
FL/FR
costus valerolactone
FR
para-
cresyl caprylate
FL/FR
para-
cresyl isobutyrate
FL/FR
para-
cresyl phenyl acetate
FL/FR
indolall
FR
indole
FL/FR
indoletal
FR
para-
methyl tetrahydroquinoline
FL/FR
piperidine
FL/FR
skatole
FL/FR
1-oxa
spiro-4,7-dodecane
FR
balsamic
amyl phenyl acetate
FL/FR
guaiyl butyrate
FR
opoponax oil (balsamodendron kafal)
FL/FR
opoponax oil (commiphora erythraea var. glabrescens engle)
FL/FR
opoponax resinoid (balsamodendron kafal)
FR
chocolate
iso
amyl phenyl acetate
FL/FR
earthy
muscogene
FR
ethereal
propyl valerate
FL/FR
fatty
delta-
juniper lactone
FL/FR
floral
para-
cresyl acetate
FL/FR
(E)-2,5,9-
trimethyl-4,9-decadien-1-al
FR
fruity
linalyl hexanoate
FL/FR
green
valerian rhizome oil CO2 extract china
FL/FR
herbal
petitgrain heptane
FR
valerian rhizome oil
FL/FR
valerian rhizome oil china
FL/FR
leathery
castoreum absolute
FL/FR
marine
marine pyridine
FR
musk
(3alpha,5alpha)-
androst-16-en-3-ol
FR
(Z)-
civet decenone
FL/FR
ethylene dodecanoate
FR
exaltone (Firmenich)
FR
juniper lactone
FL/FR
delta-
muscenone
FR
musk dimethyl indane
FL/FR
musk lactone
FR
musk nonane
FR
(Z)-
musk pentane
FR
omega-
pentadecalactone
FL/FR
tobacco
para-
cresyl isovalerate
FL/FR
woody
spikenard oil
FL/FR
For Flavor
No flavor group found for these
amyl phenyl acetate
FL/FR
2,6-
dimethoxy-4-vinyl phenol
FL
linalyl hexanoate
FL/FR
para-
methyl tetrahydroquinoline
FL/FR
piperidine
FL/FR
propyl valerate
FL/FR
skatole
FL/FR
spikenard oil
FL/FR
amber
amber
alpha-
ambrinol
FL/FR
ammoniacal
pyrrolidine
FL
animal
civet absolute
FL/FR
para-
cresyl caprylate
FL/FR
indole
FL/FR
aromatic
para-
cresyl acetate
FL/FR
para-
cresyl isobutyrate
FL/FR
balsamic
opoponax oil (balsamodendron kafal)
FL/FR
opoponax oil (commiphora erythraea var. glabrescens engle)
FL/FR
fatty
delta-
juniper lactone
FL/FR
floral
iso
amyl phenyl acetate
FL/FR
fruity
valerian rhizome oil
FL/FR
valerian rhizome oil china
FL/FR
valerian rhizome oil CO2 extract china
FL/FR
leathery
castoreum absolute
FL/FR
musk
(Z)-
civet decenone
FL/FR
juniper lactone
FL/FR
musk dimethyl indane
FL/FR
phenolic
para-
cresyl isovalerate
FL/FR
para-
cresyl phenyl acetate
FL/FR
roasted
ethyl 3-(furfuryl thio) propionate
FL
sour
3-
methyl valeric acid
FL
vanilla
omega-
pentadecalactone
FL/FR
 
Potential Uses:
FRamber
FRambergris
FRambreine
FRambrette oil replacer
FL/FRangelica
FRanimal
FRcastoreum
FL/FRcistus
FRcivet
FRcostus
 fecal
 fur
 hair
FRlabdanum
FRleather
FRleather russian leather
FRmastic oil replacer
FRmyrrh
FRopoponax
FRspikenard oil replacer
FL/FRvalerian
FRvetiver
 
Occurrence (nature, food, other):note
 chocolate dark chocolate
Search PMC Picture
 
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
 

Articles:

PubMed:Clathrates of TETROL: selective inclusion of methylcyclohexanones in their energetically unfavorable axial methyl conformations.
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:Functional characterization of a novel tropinone reductase-like gene in Dendrobium nobile Lindl.
PubMed:Molecular cloning and characterization of a tropinone reductase from Dendrobium nobile Lindl.
PubMed:Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction.
PubMed:Viability of free and encapsulated Escherichia coli overexpressing cyclopentanone monooxygenase monitored during model Baeyer-Villiger biooxidation by confocal laser scanning microscopy.
PubMed:A concise total synthesis of (+/-)-acutifolone A.
PubMed:Catalytic oxidation with air of cyclohexanone to dicarboxylic acids on synthetic carbons. Effect of supported metals and solvents.
PubMed:A concise formal synthesis of alkaloid cryptotackiene and substituted 6H-indolo[2,3-b]quinolines.
PubMed:N-terminal 4-imidazolidinone prodrugs of Leu-enkephalin: synthesis, chemical and enzymatic stability studies.
PubMed:Diastereoselective Vinyl Phosphate/beta-Keto Phosphonate Rearrangements.
PubMed:Metabolic studies with nonnutritive sweeteners cyclooctylsulfamate and 4-methylcyclohexylsulfamate.
PubMed:STEREOCHEMICAL ASPECTS OF THE METABOLISM OF THE ISOMERIC METHYLCYCLOHEXANOLS AND METHYLCYCLOHEXANONES.
PubMed:The reaction of phenylmagnesium bromide with 2-chloro-4-methylcyclohexanone.
 
Notes:
Flavouring for baked goods and candies
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