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    General Material Information
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    PhysChem Properties
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    Organoleptic Properties
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cassis pentanone

Chemical Structure

General Material Information

Preferred name cassis pentanone
Trivial Name 4-(Methylthio)-4-methyl-2-pentanone
Short Description 4-(methylthio)-4-methyl-2-pentanone
Formula C7 H14 O S
CAS Number 23550-40-5
FEMA Number 3376
Flavis Number 12.058
ECHA Number 245-727-6
FDA UNII G69HK72Q3Y
Nikkaji Number J228.994F
MDL MFCD00049253
COE Number 11551
xLogP3-AA 1.10 (est)
NMR Predictor External link
JECFA Food Flavoring 500 4-(methylthio)-4-methyl-2-pentanone
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 23550-40-5 ; 4-(METHYLTHIO)-4-METHYL-2-PENTANONE
Synonyms
  • corps de cassis
  • 4-methyl mercapto-4-methyl pentan-2-one
  • 4-methyl thio-4-methyl-2-pentanone
  • 4-( methyl thio)-4-methyl-2-pentanone
  • 4-methyl-4-(methyl thio) pentan-2-one
  • 4-methyl-4-(methyl thio)-2-pentanone
  • 4-methyl-4-(methylmercapto)pentan-2-one
  • 4-methyl-4-(methylsulfanyl)pentan-2-one
  • 4-methyl-4-(methylthio)-2-pentanone
  • 4-methyl-4-(methylthio)pentan-2-one
  • 4-methyl-4-methylsulfanylpentan-2-one
  • 4-methyl-4-methylthio-2-pentanone
  • 4-methyl-4-methylthiopentan-2-one
  • 4-methylthio-4-methyl-2-pentanone
  • 4-( methylthio)-4-methyl-2-pentanone
  • 2-pentanone, 4-methyl-4-(methylthio)-
  • 4-methyl-4-methylsulfanylpentan-2-one
  • 2-Pentanone, 4-methyl-4-(methylthio)-
  • 4-Methyl-4-(methylthio)-2-pentanone
  • 4-Methylmercapto-4-methylpentan-2-one
  • 4-(Methylthio)-4-methyl-2-pentanone

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
HMDB (The Human Metabolome Database):HMDB31564
FooDB:FDB016735
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:4-(Methylthio)-4-methyl-2-pentanone

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 146.25277709961
Specific gravity @ 25 °C
Pounds per Gallon
Boiling Point 201 to 202°C @ 760 mm Hg
Vapor Pressure 0.293 mmHg @ 25 °C
Vapor Density 5
Flash Point TCC Value 72.22 °C TCC
logP (o/w) 1.403 est
Solubility
alcohol Yes
water, 7241 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, green, metallic, musty, rooty, fruity, tropical, currant bud black currant bud, fermented
General comment At 0.10 % in dipropylene glycol. sulfury green metallic musty rooty fruity tropical black currant
Mosciano, Gerard P&F 20, No. 5, 49, (1995) SuIfureous, green, metallic, musty and rooty with fermented, fruity and tropical nuances
Flavor Type: Green
green, sulfurous, metallic, horseradish, cabbage, vegetable, herbal
Mosciano, Gerard P&F 20, No. 5, 49, (1995) At 25.00 ppm. Green, sulfureous, metallic, horseradish, cabbage, vegetative and herbal nuances
Used in bakery and soft confection at 2ppm, and frozen dairy, meat products, desserts and beverages at 1ppm. Horseradish

Occurrences

Potential Uses

Applications
Odor purposes Berry, Coffee, Currant black currant, Melon, Peach, Pineapple
Flavoring purposes Bakery, Beverage, Dairy, Meat, Mustard, Tropical
Other purposes Confection

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
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 cassis pentanone usage levels up to:
0.1000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.024 (μg/capita/day)
Structure Class: I
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: 6
Click here to view publication 6
average usual ppmaverage maximum ppm
baked goods: -2.00000
beverages(nonalcoholic): -1.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -1.00000
fruit ices: -1.00000
gelatins / puddings: -1.00000
granulated sugar: --
gravies: -1.00000
hard candy: -2.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -1.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -1.00000
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 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf

Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): 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 8, Revision 3 (FGE.08Rev3): 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 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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):23550-40-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :4682590
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
4-methyl-4-methylsulfanylpentan-2-one
Chemidplus:0023550405