3-methyl cyclohexanone
3-methylcyclohexanone
 
Notes:
Flavouring ingredient for candies etc
  • BOC Sciences
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      Product(s):
      591-24-2 3-Methylcyclohexanone
       
  • Penta International
    • Penta International Corporation
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      For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes.
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      Product(s):
      13-37310 3-METHYLCYCLOHEXANONE
       
  • TCI AMERICA
    • TCI AMERICA
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      Product(s):
      M0198 3-Methylcyclohexanone >97.0%(GC)
       
Synonyms   Articles   Notes   Search
CAS Number: 591-24-2Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 209-710-7
FDA UNII: 255L4HTY2B
Nikkaji Web: J1.214I
Beilstein Number: 0969804
MDL: MFCD00001639
XlogP3-AA: 1.40 (est)
Molecular Weight: 112.17184000
Formula: C7 H12 O
NMR Predictor: Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments: Racemate.
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: 1103  3-methylcyclohexanone
DG SANTE Food Flavourings: 07.180  3-methylcyclohexanone
FEMA Number: 3947 3-methylcyclohexanone
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):591-24-2 ; 3-METHYLCYCLOHEXANONE
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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
 paraffin oil
 water, 1500 mg/L @ 20 °C (exp)
Insoluble in:
 water
 mineral oil
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Organoleptic Properties:
 
Odor Type: camphoreous
 
 minty  camphoreous  medicinal  
Odor Description:
at 10.00 % in dipropylene glycol. 
minty camphor medicinal
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
3-Methylcyclohexanone
EMD Millipore
For experimental / research use only.
3-Methylcyclohexanone
Parchem
3-methyl cyclohexanone
Penta International
3-METHYLCYCLOHEXANONE
Santa Cruz Biotechnology
For experimental / research use only.
3-Methylcyclohexanone
Sigma-Aldrich: Aldrich
For experimental / research use only.
3-Methylcyclohexanone 97%
TCI AMERICA
For experimental / research use only.
3-Methylcyclohexanone >97.0%(GC)
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Safety Information:
Preferred SDS: View
 
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  310 mg/kg
VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION CARDIAC: CHANGE IN RATE
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 236, Pg. 633, 1953.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
Synonyms   Articles   Notes   Search   Top
Safety in Use Information:
Category: flavoring agents
Recommendation for 3-methyl cyclohexanone usage levels up to:
 not 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 Class: II
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: --
Synonyms   Articles   Notes   Search   Top
Safety References:
European Food Safety Athority(EFSA): Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
European Food Safety Authority (EFSA) reference(s):
Flavouring Group Evaluation 51, (FGE.51)[1] - Consideration of alicyclic ketones and secondary alcohols and related esters evaluated by JECFA (59th meeting) and structurally related to alicyclic ketones, secondary alcohols and related esters evaluated by EFSA in FGE.09 (2004) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf
Flavouring Group Evaluation 9, Revision 1: (FGE.09 Rev1)[1] - Secondary alicyclic saturated and unsaturated alcohols, ketones and esters containing secondary alicyclic alcohols from chemical groups 8 and 30, and an ester of a phenol carboxylic acid from chemical group 25 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf
Flavouring Group Evaluation 9, Revision 2 (FGE.09Rev2): Secondary alicyclic saturated and unsaturated alcohols, ketones and esters containing secondary alicyclic alcohols from chemical group 8 and 30, and an ester of a phenol derivative from chemical group 25
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 51, Revision 1 (FGE.51Rev1): Consideration of alicyclic ketones and secondary alcohols and related esters evaluated by the JECFA (59th meeting) structurally related to alicyclic ketones secondary alcohols and related esters in FGE.09Rev3 (2011)
View page or View pdf
Flavouring Group Evaluation 51, Revision 2 (FGE.51Rev2): Consideration of alicyclic ketones and secondary alcohols and related esters evaluated by JECFA (59th meeting) structurally related to alicyclic ketones secondary alcohols and related esters in FGE.09Rev6 (2015)
View page or View pdf
EPI System: View
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 591-24-2
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 11567
National Institute of Allergy and Infectious Diseases: Data
WISER: UN 2297
WGK Germany: 1
 3-methylcyclohexan-1-one
Chemidplus: 0000591242
RTECS: GW1750100 for cas# 591-24-2
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References:
 3-methylcyclohexan-1-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 591-24-2
Pubchem (cid): 11567
Pubchem (sid): 134977264
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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): Search
FooDB: FDB011770
Export Tariff Code: 2914.22.2000
Typical G.C.
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
Synonyms   Articles   Notes   Search   Top
Potential Blenders and core components note
 
For Odor
No odor group found for these
 fenchoneFL/FR
 yarrow oil greeceFL/FR
 yarrow oil hungaryFL/FR
 laurel leaf absoluteFL/FR
2-methyl-3-butanoneFL/FR
 xanthoxylin 
alcoholic
3-hexanolFL/FR
balsamic
laevo-borneolFL/FR
dextro-borneolFL/FR
dextro,laevo-isoborneolFL/FR
dextro,laevo-borneolFL/FR
isobornyl acetateFL/FR
isobornyl formateFL/FR
isobornyl methyl etherFL/FR
isobornyl propionateFL/FR
dextro-fenchoneFL/FR
camphoreous
3-benzylidene-2-butanoneFL/FR
 bornyl isobutyrateFL/FR
 butyrophenoneFL/FR
alpha-campholenic alcoholFL/FR
dextro-camphorFL/FR
(±)-camphorFL/FR
 camphor tree bark oilFL/FR
beta-homocyclocitralFL/FR
 fencholFL/FR
laevo-fenchoneFL/FR
 thujyl alcoholFL/FR
 verbenoneFL/FR
citrus
 ocimene quintoxideFL/FR
earthy
2-ethyl fencholFL/FR
ethereal
 methyl ethyl ketoneFL/FR
floral
 dihydrolinaloolFL/FR
 linalool oxide (furanoid)FL/FR
fruity
 cherry propanolFL/FR
herbal
 barosma betulina leaf oilFL/FR
(-)-bornyl isovalerateFL/FR
 cardamom oleoresinFL/FR
1,4-cineoleFL/FR
1,8-cineoleFL/FR
 eucalyptus globulus oilFL/FR
 geranic oxideFL/FR
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
 hyssop oilFL/FR
 laurus nobilis leaf oilFL/FR
 lavandin concreteFL/FR
abrialis lavandin oilFL/FR
spike lavender absoluteFL/FR
spike lavender oilFL/FR
spike lavender oil spainFL/FR
 melaleuca leucadendron var. cajuputi leaf oilFL/FR
 myrtle oilFL/FR
 origanum oilFL/FR
 origanum oil greeceFL/FR
alpha-pineneFL/FR
 pinocarveolFL/FR
 piperitoneFL/FR
 rosemary absoluteFL/FR
 rosemary oil egyptFL/FR
 rosemary oil moroccoFL/FR
 rosemary oil spainFL/FR
 rosemary oleoresinFL/FR
 sage absolute spainFL/FR
 sage oleoresinFL/FR
white thyme oilFL/FR
 thyme oil (thymus zygis gracillis) spainFL/FR
red thyme oil spainFL/FR
 thymolFL/FR
 yarrow oilFL/FR
medicinal
ortho-cresyl acetateFL/FR
summer savory oilFL/FR
2,6-xylenolFL/FR
mentholic
(±)-isomenthoneFL/FR
 peppermint cyclohexanoneFL/FR
minty
(R)-(+)-pulegoneFR
naphthyl
1-methyl naphthaleneFL/FR
4-methyl-2,6-dimethoxyphenolFL/FR
4-propyl phenolFL/FR
2-propyl phenolFL/FR
2-isopropyl phenolFL/FR
spicy
 carvacrolFL/FR
 elettaria cardamomum seed oilFL/FR
 elettaria cardamomum seed oil guatemalaFL/FR
 galangal root oilFL/FR
 laurel berry absoluteFL/FR
 laurus nobilis fruit oilFL/FR
 laurus nobilis leaf oil turkeyFL/FR
 marjoram oil (thymus mastichina) spainFL/FR
 myrtenalFL/FR
 origanum majorana oilFL/FR
 origanum majorana oil cubaFL/FR
 origanum majorana oleoresinFL/FR
white sassafras oilFL/FR
 sugandha kokila berry oilFR
laevo-verbenoneFL/FR
 zvoulimba leaf oilFR
terpenic
(R)-(-)-alpha-phellandreneFL/FR
thujonic
 sage oil (salvia lavandulifolia vahl.) spainFL/FR
woody
isobornyl isovalerateFL/FR
 bornyl valerateFL/FR
(+)-campheneFL/FR
 sandal glycol acetalFR
 zedoary bark oilFL/FR
 
For Flavor
 
No flavor group found for these
3-benzylidene-2-butanoneFL/FR
dextro-borneolFL/FR
dextro,laevo-borneolFL/FR
 bornyl isobutyrateFL/FR
(-)-bornyl isovalerateFL/FR
isobornyl methyl etherFL/FR
 butyrophenoneFL/FR
(+)-campheneFL/FR
alpha-campholenic alcoholFL/FR
 chavicolFL
ortho-cresyl acetateFL/FR
 epoxyoxophoroneFL
 fenchoneFL/FR
 laurel berry absoluteFL/FR
 laurus nobilis fruit oilFL/FR
 laurus nobilis leaf oil turkeyFL/FR
 linalool oxide (furanoid)FL/FR
 melaleuca leucadendron var. cajuputi leaf oilFL/FR
 methyl thiophene thiolFL
2-methyl-3-butanoneFL/FR
(R)-(-)-alpha-phellandreneFL/FR
(Z,Z)-photocitral AFL
4-propyl phenolFL/FR
2-propyl phenolFL/FR
white sassafras oilFL/FR
 verbenoneFL/FR
laevo-verbenoneFL/FR
 xanthoxylin 
 yarrow oil greeceFL/FR
 yarrow oil hungaryFL/FR
 laurel leaf absoluteFL/FR
 thujyl alcoholFL/FR
alcoholic
3-hexanolFL/FR
balsamic
isobornyl propionateFL/FR
burnt
2,6-xylenolFL/FR
camphoreous
laevo-borneolFL/FR
dextro,laevo-isoborneolFL/FR
(±)-camphorFL/FR
 camphor tree bark oilFL/FR
 fencholFL/FR
laevo-fenchoneFL/FR
 geranic oxideFL/FR
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
 pinocarveolFL/FR
chemical
 methyl ethyl ketoneFL/FR
cooling
1,4-cineoleFL/FR
beta-homocyclocitralFL/FR
dextro-fenchoneFL/FR
spike lavender oilFL/FR
earthy
2-ethyl fencholFL/FR
floral
 dihydrolinaloolFL/FR
fruity
 cherry propanolFL/FR
green
 ocimene quintoxideFL/FR
herbal
 barosma betulina leaf oilFL/FR
 cardamom oleoresinFL/FR
 eucalyptus globulus oilFL/FR
 hyssop oilFL/FR
 laurus nobilis leaf oilFL/FR
 lavandin concreteFL/FR
abrialis lavandin oilFL/FR
spike lavender absoluteFL/FR
spike lavender oil spainFL/FR
 origanum majorana oilFL/FR
 origanum oilFL/FR
 origanum oil greeceFL/FR
 rosemary absoluteFL/FR
 rosemary oil egyptFL/FR
 rosemary oil moroccoFL/FR
 rosemary oil spainFL/FR
 rosemary oleoresinFL/FR
 sage absolute spainFL/FR
 sage oil (salvia lavandulifolia vahl.) spainFL/FR
 sage oleoresinFL/FR
white thyme oilFL/FR
 thyme oil (thymus zygis gracillis) spainFL/FR
red thyme oil spainFL/FR
 yarrow oilFL/FR
medicinal
dextro-camphorFL/FR
summer savory oilFL/FR
mentholic
 peppermint cyclohexanoneFL/FR
minty
1,8-cineoleFL/FR
(±)-isomenthoneFL/FR
 myrtenalFL/FR
 piperitoneFL/FR
naphthyl
1-methyl naphthaleneFL/FR
phenolic
4-methyl-2,6-dimethoxyphenolFL/FR
 thymolFL/FR
solvent
2-isopropyl phenolFL/FR
spicy
 carvacrolFL/FR
 cubeb oleoresinFL
 elettaria cardamomum seed oilFL/FR
 elettaria cardamomum seed oil guatemalaFL/FR
 galangal root oilFL/FR
 marjoram oil (thymus mastichina) spainFL/FR
 myrtle oilFL/FR
 origanum majorana oil cubaFL/FR
 origanum majorana oleoresinFL/FR
winter savory oilFL
woody
isobornyl acetateFL/FR
isobornyl formateFL/FR
isobornyl isovalerateFL/FR
 bornyl valerateFL/FR
alpha-pineneFL/FR
 zedoary bark oilFL/FR
 
Synonyms   Articles   Notes   Search   Top
Potential Uses:
 balsamFR
 camphor tree barkFL/FR
 herbalFL
 lavenderFR
 rosemary oil replacerFR
Synonyms   Articles   Notes   Search   Top
Occurrence (nature, food, other): note
 beef fat heated beef fat
Search  PMC Picture
 buchu oil
Search Trop  Picture
 cornmint oil
Search Trop  Picture
 cornmint oil india @ trace%
Data  GC  Search Trop  Picture
 pennyroyal oil
Search Trop  Picture
 peppermint leaf
Search Trop  Picture
 peppermint oil
Search Trop  Picture
Synonyms   Articles   Notes   Search   Top
Synonyms:
 cyclohexanone, 3-methyl-
3-methyl-cyclohexanone
3-methylcyclohexan-1-one
(±)-3-methylcyclohexanone
3-methylcyclohexanone
 tetrahydro-m-cresol
 tetrahydro-meta-cresol
Synonyms   Articles   Notes   Search   Top
Articles:
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.
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