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coffee dione

General Material Information

Preferred name coffee dione
Trivial Name 3-methylcyclohexane-1,2-dione
Short Description 1-methyl-2,3-cyclohexadione
Formula C7 H10 O2
CAS Number 3008-43-3
CAS Number 3008-43-3 (R)
CAS Number 3008-43-3 (S)
FEMA Number 3305
Flavis Number 7.08
ECHA Number 221-122-2
FDA UNII 2GKY1ALK5L
Nikkaji Number J205.304G
MDL MFCD00209518
COE Number 2311
xLogP3-AA 0.50 (est)
NMR Predictor External link
JECFA Food Flavoring 425 1-methyl-2,3-cyclohexadione
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 3008-43-3 ; 1-METHYL-2,3-CYCLOHEXADIONE
Synonyms
  • homo corylone (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

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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
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

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 126.15509796143
Melting Point 57 to 63°C @ 760 mm Hg
Boiling Point 69 to 72°C @ 1 mm Hg
Vapor Pressure 0.321 mmHg @ 25 °C
Flash Point TCC Value 100 °C TCC
logP (o/w) 0.787 est
Solubility
alcohol Yes
water, 1.048e+005 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Caramellic
coffee, sugar burnt sugar
General comment At 1.00 % in dipropylene glycol. coffee burnt sugar
Flavor Type: Coffee
coffee, caramellic
General comment Coffee caramellic

Occurrences

Safety Information

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
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
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
Click here to view publication 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,ß-unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
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