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1-(methyl dithio)-2-propanone
1-(methyldithio)-2-propanone

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CAS Number: 122861-78-3Picture of molecule3D/inchi
FDA UNII: 513B7U71D6
Nikkaji Web:J3.151.976D
XlogP3-AA:0.70 (est)
Molecular Weight:136.23696000
Formula:C4 H8 O S2
NMR Predictor:Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments:
At least 90%, secondary components 1-mercaptopropan-2-one (less than 8 %), 1,1-disfulanediyldipropan-2-one (less than 5 %) and 1,3-dimethyltrisulfane (less than 3 %) (Flavour Industry, 2012c).
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:2088 1-methyldithio-2-propanone
DG SANTE Food Flavourings:12.301 methyl-2-oxo-propyl disulfide
FEMA Number:4696 1-(methyldithio)-2-propanone
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):122861-78-3 ; 1-(METHYLDITHIO)-2-PROPANONE
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 90.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.13200 to 1.14500 @ 25.00 °C.
Pounds per Gallon - (est).: 9.419 to 9.528
Refractive Index:1.52400 @ 20.00 °C.
Boiling Point: 189.00 to 190.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.583000 mmHg @ 25.00 °C. (est)
Flash Point: 158.00 °F. TCC ( 70.10 °C. ) (est)
logP (o/w): 1.790 (est)
Soluble in:
 alcohol
 water, 1.78e+004 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
sulfurous sweet green
Odor Description:at 0.10 % in dipropylene glycol. sulfurous sweet green
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Parchem
1-(methyl dithio)-2-propanone
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
 
Safety Information:
 
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
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.061 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 170 (μg/person/day)
Threshold of Concern:90 (μg/person/day)
Structure Class: III
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: 25
Click here to view publication 25
 average usual ppmaverage maximum ppm
baked goods: 0.500001.00000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: 0.500001.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.500001.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 0.500001.00000
milk products: --
nut products: --
other grains: --
poultry: 0.500001.00000
processed fruits: --
processed vegetables: 0.500001.00000
reconstituted vegetables: --
seasonings / flavors: 0.500001.00000
snack foods: 0.500001.00000
soft candy: --
soups: 0.500001.00000
sugar substitutes: --
sweet sauces: --
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): --
Fats and oils, and fat emulsions (type water-in-oil) (02.0): --
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): 0.500001.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): --
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 1.000002.00000
Meat and meat products, including poultry and game (08.0): 0.600002.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 1.500003.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): --
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): 0.500001.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): --
 
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):

Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :22952976
National Institute of Allergy and Infectious Diseases:Data
1-(methyldisulfanyl)propan-2-one
Chemidplus:0122861783
 
References:
 1-(methyldisulfanyl)propan-2-one
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):22952976
Pubchem (sid):252299937
 
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
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 salmon
Search PMC Picture
 sesame seed roasted
Search Trop Picture
 
Synonyms:
 methyl 2-oxopropyl disulfide
 methyl-2-oxo-propyl disulfide
1-(methyldisulfanyl)acetone
1-(methyldisulfanyl)propan-2-one
1-methyldisulfanylpropan-2-one
1-methyldithio-2-propanone
1-(methyldithio)-2-propanone
1-(methyldithio)acetone
1-(methyldithio)propan-2-one
2-propanone, 1-(methyldithio)-
 
 
Notes:
None found
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