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

4-mercapto-4-methyl-2-hexanone
4-methyl-4-sulfanylhexan-2-one

Supplier Sponsors

CAS Number: 851768-52-0Picture of molecule3D/inchi
FDA UNII: 78S0ASX1LS
XlogP3-AA:1.30 (est)
Molecular Weight:146.25278000
Formula:C7 H14 O S
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
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Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
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Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:1926 4-mercapto-4-methyl-2-hexanone
FEMA Number:4583 4-mercapto-4-methyl-2-hexanone
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):851768-52-0 ; 4-MERCAPTO-4-METHYL-2-HEXANONE
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.96200 to 0.96800 @ 20.00 °C.
Pounds per Gallon - (est).: 8.014 to 8.064
Refractive Index:1.46600 to 1.47200 @ 20.00 °C.
Boiling Point: 198.00 to 199.00 °C. @ 760.00 mm Hg
Boiling Point: 80.00 to 86.00 °C. @ 22.00 mm Hg
Vapor Pressure:0.353000 mmHg @ 25.00 °C. (est)
Flash Point: 165.00 °F. TCC ( 73.89 °C. )
logP (o/w): 1.764 (est)
Soluble in:
 alcohol
 water, 3651 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Description:floral fruity
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Parchem
4-mercapto-4-methyl-2-hexanone
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:
flavoring agents
Recommendation for 4-mercapto-4-methyl-2-hexanone 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: 24
Click here to view publication 24
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: 0.001000.00500
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:
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 :11263567
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
4-methyl-4-sulfanylhexan-2-one
Chemidplus:0851768520
 
References:
 4-methyl-4-sulfanylhexan-2-one
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):11263567
Pubchem (sid):42343065
 
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
ChemSpider:View
FAO:4-Mercapto-4-methyl-2-hexanone
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
2-hexanone, 4-mercapto-4-methyl-
4-mercapto-4-methylhexan-2-one
4-methyl-4-sulfanyl hexan-2-one
4-methyl-4-sulfanylhexan-2-one
 
 
Notes:
None found
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