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

coffee dione
1-methyl-2,3-cyclohexadione

Sponsors

Name:3-methylcyclohexane-1,2-dione
CAS Number: 3008-43-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:221-122-2
FDA UNII:2GKY1ALK5L
Nikkaji Web:J205.304G
MDL:MFCD00209518
CoE Number:2311
XlogP3-AA:0.50 (est)
Molecular Weight:126.15510000
Formula:C7 H10 O2
NMR Predictor:Predict (works with chrome or firefox)
Name:(3R)-3-methylcyclohexane-1,2-dione
CAS Number: 3008-43-3 (R)Picture of molecule3D/inchi
XlogP3-AA:0.50 (est)
Molecular Weight:126.15510000
Formula:C7 H10 O2
NMR Predictor:Predict (works with chrome or firefox)
Name:(3S)-3-methylcyclohexane-1,2-dione
CAS Number: 3008-43-3 (S)Picture of molecule3D/inchi
XlogP3-AA:0.50 (est)
Molecular Weight:126.15510000
Formula:C7 H10 O2
NMR Predictor:Predict (works with chrome or firefox)
Category:flavor and fragrance 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:425 1-methyl-2,3-cyclohexadione
FLAVIS Number:07.080 (Old)
DG SANTE Food Flavourings:07.080 3-methylcyclohexane-1,2-dione
FEMA Number:3305 1-methyl-2,3-cyclohexadione
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 1-METHYL-2,3-CYCLOHEXADIONE
 
Physical Properties:
Appearance:white to pale yellow solid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Melting Point: 57.00 to 63.00 °C. @ 760.00 mm Hg
Boiling Point: 69.00 to 72.00 °C. @ 1.00 mm Hg
Vapor Pressure:0.321000 mm/Hg @ 25.00 °C. (est)
Flash Point:> 212.00 °F. TCC ( > 100.00 °C. )
logP (o/w): 0.787 (est)
Soluble in:
 alcohol
 water, 1.048e+005 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: caramellic
Odor Strength:high ,
recommend smelling in a 1.00 % solution or less
coffee sugar burnt sugar
Odor Description:at 1.00 % in dipropylene glycol. coffee burnt sugar
Flavor Type: coffee
">coffee caramellic
Taste Description: coffee caramellic
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
BOC Sciences
For experimental / research use only.
3-Methylcyclohexane-1,2-dione
Endeavour Specialty Chemicals
3-Methylcyclohexane-1,2-dione 98% F&F
Speciality Chemical Product Groups
Jiangyin Healthway
3-Methyl-2,3-cyclohexadione
New functional food ingredients
Penta International
3-METHYL-1,2-CYCLOHEXADIONE, Kosher
Robinson Brothers
3-Methylcyclohexane-1,2-dione F&F
https://www.robinsonbrothers.uk/chemistry-competences
Santa Cruz Biotechnology
For experimental / research use only.
3-Methylcyclohexane-1,2-dione
Sigma-Aldrich
3-Methyl-1,2-cyclohexanedione, ≥98%, FG
Certified Food Grade Products
Synerzine
1-Methyl-2,3-cyclohexadione
Treatt
3-Methylcyclohexane-1,2-dione
Halal, Kosher
Odor: candy/malt/maple, with a phenolic/smokey note
Flavor: caramellic
Used in flavours for seasonings at 5ppm, beverages at 1ppm, and in cereals and bakery at 0.1ppm.
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for coffee dione usage levels up to:
  0.2000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.30 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 8.00 (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: 5
 average usual ppmaverage maximum ppm
baked goods: -6.00000
beverages(nonalcoholic): -0.60000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: -0.20000
granulated sugar: --
gravies: --
hard candy: -9.00000
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: --
soups: --
sugar substitutes: --
sweet sauces: --
 
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 213: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 213, Revision 2 (FGE.213Rev2): Consideration of genotoxic potential for a,-unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):3008-43-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :3321360
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
3-methylcyclohexane-1,2-dione
Chemidplus:0003008433
(3R)-3-methylcyclohexane-1,2-dione
(3S)-3-methylcyclohexane-1,2-dione
 
References:
 3-methylcyclohexane-1,2-dione
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:3008-43-3
Pubchem (cid):3321360
Pubchem (sid):135263215
 (3R)-3-methylcyclohexane-1,2-dione
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:3008-43-3
Pubchem (cid):7567908
Pubchem (sid):40045635
 (3S)-3-methylcyclohexane-1,2-dione
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:3008-43-3
Pubchem (cid):7019252
Pubchem (sid):43615742
 
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 Everything Added to Food in the United States (EAFUS):View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB34080
FooDB:FDB012339
Export Tariff Code:2914.29.0090
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
No odor group found for these
2,3,5-
trimethyl phenol
FR
alliaceous
alliaceous
methyl furfuryl disulfide
FL/FR
amber
ambroxan
FL/FR
balsamic
2-
acetyl furan
FL/FR
benzyl salicylate
FL/FR
fir balsam absolute
FR
3-
phenyl propyl alcohol
FL/FR
berry
raspberry ketone
FL/FR
bready
coffee furanone
FL/FR
buttery
acetoin
FL/FR
caramellic
caramel furanone solution
FL/FR
cyclotene
FL/FR
cyclotene hydrate
FL/FR
ethyl furaneol
FL/FR
ethyl maltol
FL/FR
fenugreek absolute
FL/FR
fenugreek oleoresin
FL/FR
immortelle absolute
FL/FR
maltol
FL/FR
iso
propenyl pyrazine
FL/FR
shoyu furanone
FL/FR
strawberry furanone
FL/FR
strawberry furanone acetate
FL/FR
strawberry furanone solution
FL/FR
chocolate
cocoa hexenal
FL/FR
2,6-
dimethyl pyrazine
FL/FR
2-
methyl butyraldehyde
FL/FR
2,4,5-
trimethyl thiazole
FL/FR
citrus
blood
orange oil italy
FL/FR
coconut
gamma-
octalactone
FL/FR
coffee
cichorium intybus root extract
FL/FR
cichorium intybus root solid extract
FL/FR
coffea arabica seed extract
FL/FR
roasted
coffea arabica seed extract
FL/FR
coffea arabica seed oil
FL/FR
coffee absolute
FL/FR
arabica
coffee bean butter
FL/FR
roasted arabica
coffee bean essence
FL/FR
roasted
coffee bean extract
FL/FR
roasted arabica
coffee bean oil
FL/FR
roasted arabica
coffee bean oil CO2 extract
FL/FR
coffee bean oil extract
FL/FR
coffee difuran
FL/FR
coffee resinoid
FL/FR
furfuryl mercaptan
FL/FR
1-
hydroxy-2-butanone
FL/FR
2-
methyl-3-,5 or 6-(furfuryl thio) pyrazine
FL/FR
earthy
nutty pyrazine
FL/FR
floral
ethyl phenyl acetate
FL/FR
floral pyranol
FR
heliotropin
FL/FR
heliotropyl acetone
FL/FR
alpha-
hexyl cinnamaldehyde
FL/FR
methyl dihydrojasmonate
FL/FR
mimosa absolute france
FL/FR
nerolidol
FL/FR
ocean propanal
FL/FR
fruity
beta-
damascone
FL/FR
gamma-
decalactone
FL/FR
osmanthus flower absolute
FL/FR
tropical thiazole
FL/FR
gamma-
undecalactone (aldehyde C-14 (so-called))
FL/FR
green
methyl octine carbonate
FL/FR
(E,Z)-2,6-
nonadien-1-ol
FL/FR
violet leaf absolute
FL/FR
hay
beeswax absolute
FL/FR
herbal
thymyl methyl ether
FL/FR
honey
methyl phenyl acetate
FL/FR
medicinal
2,6-
xylenol
FL/FR
melon
melon heptenal
FL/FR
(Z)-6-
nonenal
FL/FR
mossy
veramoss (IFF)
FR
musty
menthofuran
FL/FR
nutty
3,5-
cocoa pyrazine
FL/FR
2,3-
dimethyl pyrazine
FL/FR
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
2-
ethyl-4-methyl thiazole
FL/FR
filbert heptenone
FL/FR
2,6-
lutidine
FL/FR
5-
methyl quinoxaline
FL/FR
2-
methyl thio-3,5 or 6-methyl pyrazine
FL/FR
2,3,5,6-
tetramethyl pyrazine
FL/FR
popcorn
2-
acetyl pyrazine
FL/FR
2-
acetyl pyridine
FL/FR
powdery
para-
anisyl acetate
FL/FR
spicy
cassia bark oil china
FL/FR
black
currant bud absolute
FL/FR
iso
eugenyl acetate
FL/FR
sulfurous
benzothiazole
FL/FR
furfuryl thioacetate
FL/FR
S-
furfuryl thioformate
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
O-
methyl S-1-methoxyhexan-3-yl carbonothioate
FL/FR
sweet
vanilla oleoresin bali
FL/FR
tonka
tonka bean absolute
FR
vanilla
ethyl vanillin
FL/FR
vanillin
FL/FR
vegetable
1-
furfuryl pyrrole
FL/FR
tetrahydrofurfuryl alcohol
FL/FR
For Flavor
No flavor group found for these
2,5-
dimethyl-3-thiofuroyl furan
FL
2-
methyl-3-,5 or 6-(furfuryl thio) pyrazine
FL/FR
osmanthus flower absolute
FL/FR
beta-
damascone
FL/FR
absinthe
absinthe
absinthe flavor
FL
alliaceous
benzyl mercaptan
FL
dicyclohexyl disulfide
FL
tropical thiazole
FL/FR
apple
(E,Z)-2,6-
nonadien-1-ol
FL/FR
balsamic
benzyl salicylate
FL/FR
berry
heliotropyl acetone
FL/FR
raspberry ketone
FL/FR
brown
beeswax absolute
FL/FR
fenugreek oleoresin
FL/FR
1-
hydroxy-2-butanone
FL/FR
burnt
furfuryl alcohol
FL
1-(2-
furfuryl thio) propanone
FL
2-
methyl quinoxaline
FL
iso
propenyl pyrazine
FL/FR
2,6-
xylenol
FL/FR
caramellic
caramel furanone
FL
caramel furanone solution
FL/FR
cyclotene
FL/FR
cyclotene hydrate
FL/FR
ethyl furaneol
FL/FR
ethyl maltol
FL/FR
fenugreek absolute
FL/FR
lucuma flavor
FL
barley
malt extract
FL
maltol
FL/FR
3-
methyl butyl 2-furyl butyrate
FL
pyruvaldehyde
FL
shoyu furanone
FL/FR
strawberry furanone
FL/FR
strawberry furanone acetate
FL/FR
strawberry furanone solution
FL/FR
cherry
heliotropin
FL/FR
chocolate
mocha cream flavor
FL
citrus
blood
orange oil italy
FL/FR
cocoa
cocoa hexenal
FL/FR
coffee
cappuccino flavor
FL
chicory flavor
FL
chicory root distillates
FL
chicory root essence
FL
roasted
chicory root oil
FL
chicory tincture
FL
cichorium intybus root extract
FL/FR
cichorium intybus root solid extract
FL/FR
roasted
coffea arabica seed extract
FL/FR
coffea arabica seed extract
FL/FR
coffea arabica seed oil
FL/FR
coffea canephora seed extract
FL
coffee absolute
FL/FR
arabica
coffee bean butter
FL/FR
roasted
coffee bean concentrate
FL
roasted robusta
coffee bean essence
FL
roasted arabica
coffee bean essence
FL/FR
roasted
coffee bean essence
FL
roasted
coffee bean extract
FL/FR
dried roasted
coffee bean extract
FL
roasted robusta
coffee bean extract
FL
roasted arabica
coffee bean oil CO2 extract
FL/FR
coffee bean oil extract
FL/FR
coffee creme brulee flavor
FL
coffee difuran
FL/FR
espresso
coffee distillates
FL
coffee distillates
FL
coffee enhancers
FL
espresso
coffee essence
FL
espresso
coffee extract
FL
dark roast
coffee flavor
FL
irish
coffee flavor
FL
coffee flavor
FL
espresso
coffee flavor
FL
coffee liqueur flavor
FL
coffee pyrazine
FL
coffee resinoid
FL/FR
coffee royale flavor
FL
difurfuryl ether
FL
diisoamyl thiomalate
FL
2,4-
dimethyl thiazole
FL
2-
ethyl-4-methyl thiazole
FL/FR
furfuryl mercaptan
FL/FR
methyl furfuryl disulfide
FL/FR
methyl furfuryl mercaptopropionate
FL
2-
methyl-5-vinyl pyrazine
FL
2-iso
propyl pyrazine
FL
2-
thiophene thiol
FL
corn chip
2-
acetyl pyridine
FL/FR
2-
acetyl-2-thiazoline
FL
creamy
acetoin
FL/FR
gamma-
undecalactone (aldehyde C-14 (so-called))
FL/FR
dairy
creme brulle coffee flavor
FL
earthy
difurfuryl sulfide
FL
floral
methyl dihydrojasmonate
FL/FR
methyl phenyl acetate
FL/FR
ocean propanal
FL/FR
fruity
para-
anisyl acetate
FL/FR
gamma-
decalactone
FL/FR
furfuryl propionate
FL
fusel
2-
methyl butyraldehyde
FL/FR
green
3,4-
dimethoxystyrene
FL
immortelle absolute
FL/FR
melon heptenal
FL/FR
methyl octine carbonate
FL/FR
2-
methyl-5-isopropyl pyrazine
FL
nerolidol
FL/FR
(Z)-6-
nonenal
FL/FR
violet leaf absolute
FL/FR
honey
ethyl phenyl acetate
FL/FR
lactonic
gamma-
octalactone
FL/FR
meaty
benzothiazole
FL/FR
3-
mercapto-2-butanone
FL
2-
methyl 3-(methyl thio) furan
FL
mustard
furfuryl methyl ether
FL
musty
2-
ethoxythiazole
FL
menthofuran
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
thymyl methyl ether
FL/FR
nutty
2-
acetyl furan
FL/FR
3,5-
cocoa pyrazine
FL/FR
3,5(6)-
cocoa pyrazine
FL
coffee furanone
FL/FR
2,3-
dimethyl pyrazine
FL/FR
2,6-
dimethyl pyrazine
FL/FR
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
filbert heptenone
FL/FR
2,6-
lutidine
FL/FR
5-
methyl quinoxaline
FL/FR
2-
methyl thio-3,5 or 6-methyl pyrazine
FL/FR
nutty pyrazine
FL/FR
nutty thiazole
FL
tetrahydrofurfuryl alcohol
FL/FR
2,3,5,6-
tetramethyl pyrazine
FL/FR
2,4,5-
trimethyl thiazole
FL/FR
onion
furfuryl isopropyl sulfide
FL
roasted
2-
acetyl pyrazine
FL/FR
roasted arabica
coffee bean oil
FL/FR
ethyl 3-(furfuryl thio) propionate
FL
furfuryl thioacetate
FL/FR
O-
methyl S-1-methoxyhexan-3-yl carbonothioate
FL/FR
spicy
cassia bark oil china
FL/FR
cinnamon hazelnut cappuccino flavor
FL
black
currant bud absolute
FL/FR
iso
eugenyl acetate
FL/FR
3-
phenyl propyl alcohol
FL/FR
sulfurous
butyl mercaptan
FL
ethyl methyl sulfide
FL
S-
ethyl thioacetate
FL
S-
furfuryl thioformate
FL/FR
furfuryl thiopropionate
FL
3-
methyl-2-butane thiol
FL
2-
thienyl mercaptan
FL
sweet
molasses flavor
FL
vanilla oleoresin bali
FL/FR
vanilla
ethyl vanillin
FL/FR
vanillin
FL/FR
vegetable
1-
furfuryl pyrrole
FL/FR
waxy
alpha-
hexyl cinnamaldehyde
FL/FR
mimosa absolute france
FL/FR
woody
ambroxan
FL/FR
 
Potential Uses:
FRallspice
FLbakery
FRbanana
FRbay rum
FRblackberry
FRbutterscotch
FLcaramel
FLcereal
FRcinnamon
FRcoconut
FRcoffee
FRcotton candy
FRcranberry
FL/FRfenugreek
FRfig
 fir
FRfir balsam
FRfruit
FRgingerbread
FRhoneysuckle
FRlicorice
FRmalt
FRmango
FRmaple
FRmelon
FRmulberry
FRmusk
FLnut
FRpapaya
FRpassion fruit
FRpeach
FRpina colada
FRpineapple
FRpomegranate
FRpumpkin pie
FLsugar brown sugar
FRtobacco
FRtoffee
FRtonka bean
FRvanilla
FLwhiskey
 
Occurrence (nature, food, other):note
 coffee
Search PMC Picture
 
Synonyms:
 coffee dione
homocorylone (Givaudan)
1,2-cyclohexanedione, 3-methyl-
 methyl cyclohexane dione
3-methyl cyclohexane-1,2-dione
3-methyl-1,2-cyclohexane dione
3-methyl-1,2-cyclohexanedione
1-methyl-2,3-cyclohexadione
3-methyl-cyclohexane-1,2-dione
3-methylcyclohexane-1,2-dione
 
 
Notes:
Constit. of coffee. Flavouring ingredient
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