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cassis pentanone
4-(methylthio)-4-methyl-2-pentanone

Sponsors

Name:4-methyl-4-methylsulfanylpentan-2-one
CAS Number: 23550-40-5Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:245-727-6
FDA UNII:G69HK72Q3Y
Nikkaji Web:J228.994F
MDL:MFCD00049253
CoE Number:11551
XlogP3-AA:1.10 (est)
Molecular Weight:146.25278000
Formula:C7 H14 O S
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:500 4-(methylthio)-4-methyl-2-pentanone
FLAVIS Number:12.058 (Old)
DG SANTE Food Flavourings:12.058 4-(methylthio)-4-methyl-2-pentanone
FEMA Number:3376 4-(methylthio)-4-methyl-2-pentanone
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 4-(METHYLTHIO)-4-METHYL-2-PENTANONE
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 99.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.96400 @ 25.00 °C.
Refractive Index:1.47800 @ 20.00 °C.
Boiling Point: 78.00 °C. @ 15.00 mm Hg
Boiling Point: 201.00 to 202.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.293000 mm/Hg @ 25.00 °C. (est)
Vapor Density:5.0 ( Air = 1 )
Flash Point: 162.00 °F. TCC ( 72.22 °C. )
logP (o/w): 1.403 (est)
Soluble in:
 alcohol
 water, 7241 mg/L @ 25 °C (est)
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
sulfurous green metallic musty rooty fruity tropical currant bud black currant bud
Odor Description:at 0.10 % in dipropylene glycol. sulfury green metallic musty rooty fruity tropical black currant
sulfurous green metallic musty rooty fermented fruity tropical
Odor Description:SuIfureous, green, metallic, musty and rooty with fermented, fruity and tropical nuances
Mosciano, Gerard P&F 20, No. 5, 49, (1995)
Flavor Type: green
green sulfurous metallic horseradish cabbage vegetable herbal
Taste Description: at 25.00 ppm. Green, sulfureous, metallic, horseradish, cabbage, vegetative and herbal nuances
Mosciano, Gerard P&F 20, No. 5, 49, (1995)
Odor and/or flavor descriptions from others (if found).
Frutarom
4-METHYLTHIO-4-METHYL-2-PENTANONE
Odor Description:Cassis, Fruity, Metallic, Sulphurus
Suggested Uses: Alcoholic Beverages, Coffee, Melon, Peach, Pineapple, Soft Fruits, Tropical Fruits
Treatt
4-Methyl-4-methylthiopentan-2-one Halal, Kosher
Odor Description:sulphurous, horseradish, fried garlic, Green, fruity, blackcurrant at high dilution
Taste Description:horseradish
Used in bakery and soft confection at 2ppm, and frozen dairy, meat products, desserts and beverages at 1ppm.
 
Cosmetic Information:
None found
 
Suppliers:
Beijing Lys Chemicals
4-(Methylthio)-4-methyl-2-pentanone
BOC Sciences
For experimental / research use only.
4-Methyl-4-(methylthio)pentan-2-one
Charkit Chemical
METHYLTHIO-4-METHYL-2- PENTANONE, 4- FEMA 3376
DeLong Chemicals America
4-(Methylthio)-4-methyl-2-pentanone, Kosher
Endeavour Specialty Chemicals
4-Methyl-4-(methylthio)pentan-2-one 98% F&F
Speciality Chemical Product Groups
Frutarom
4-METHYLTHIO-4-METHYL-2-PENTANONE
Odor: Cassis, Fruity, Metallic, Sulphurus
Use: Suggested Uses: Alcoholic Beverages, Coffee, Melon, Peach, Pineapple, Soft Fruits, Tropical Fruits
Jiangyin Healthway
4-Methyl-4-methylthio-2-pentanone
New functional food ingredients
Jinan Enlighten Chemical Technology(Wutong Aroma )
4-methylthio-4- Methyl-2-pentanone, Kosherk
M&U International
4-METHYL-4-METHYLTHIO-2-PENTANONE, Kosher
Pearlchem Corporation
4-Methyl-4-methylthio-2-pentanone
Penta International
4-(METHYLTHIO)-4-METHYL-2-PENTANONE, Kosher
Robinson Brothers
4-Methyl-4-(methylthio)pentan-2-one F&F
https://www.robinsonbrothers.uk/chemistry-competences
Santa Cruz Biotechnology
For experimental / research use only.
4-Methyl-4-(methylthio)pentan-2-one
Shijiazhuang Donglian Nankai Aroma Chemicals
4-Methylthio-4-methyl-2-pentanone
Odor: Fresh, moldy, tropicalfruit, vegetable, herb and fried garlic
Sigma-Aldrich
4-Methylthio-4-methyl-2-pentanone, ≥98%, FG
Certified Food Grade Products
Sunaux International
4-Methyl-4-methylthio-2-pentanone
Synerzine
4-(Methylthio)-4-methyl-2-pentanone
Taytonn
4-Methylthio-4-Methyl-2-Pentanone
Odor: Fruity, Metallic/ Metal, Sulphurous
Tengzhou Jitian Aroma Chemiclal
4-Methyl-4-methylthio-2-pentanone
Tengzhou Xiang Yuan Aroma Chemicals
4-Methyl-4-Methylthio-2-Pentanone
Treatt
4-Methyl-4-methylthiopentan-2-one
Halal, Kosher
Odor: sulphurous, horseradish, fried garlic, Green, fruity, blackcurrant at high dilution
Flavor: horseradish
Used in bakery and soft confection at 2ppm, and frozen dairy, meat products, desserts and beverages at 1ppm.
 
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
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
 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
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
 
References:
 4-methyl-4-methylsulfanylpentan-2-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:23550-40-5
Pubchem (cid):4682590
Pubchem (sid):135263577
 
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
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
 
Potential Blenders and core components note
For Odor
aldehydic
fresh carbaldehyde
FR
iso
freshal
FR
alliaceous
dipropyl disulfide
FL/FR
balsamic
abies alba needle oil
FL/FR
citrus
lime oil fractions
FR
earthy
2-
ethyl fenchol
FL/FR
octyl phenyl acetate
FL/FR
fatty
allyl octanoate
FL/FR
floral
boronia concrete
FL/FR
cassis buteneone
FR
cassis cyclohexene
FR
cassis oxime 10%
FR
cassis specialty
FR
citronellyl isovalerate
FL/FR
black
currant bud concrete
FL/FR
cyclohexyl salicylate
FR
delta-
damascone
FL/FR
floral pyran
FR
(Z)-3-
hexen-1-yl salicylate
FL/FR
hyacinth ether
FR
beta-
ocimene
FL/FR
phenethyl butyl ether
FR
rose butanoate
FL/FR
fruity
artemisia pallens herb oil
FL/FR
neo
caspirene
FL/FR
black
currant bud water
FL/FR
(Z)-beta-
damascone
FL/FR
dimethyl benzyl carbinyl isobutyrate
FR
ethyl 3-hexenoate
FL/FR
3-
mercaptohexyl acetate
FL/FR
propyl hexanoate
FL/FR
rhubarb pyran
FR
ribes nigrum bud extract
FL/FR
tropical thiazole
FL/FR
tropical trithiane
FL/FR
green
black
currant bud absolute replacer
FL/FR
galbanum oil
FL/FR
green ether
FL/FR
1-
hepten-3-ol
FL/FR
(Z)-3-
hexen-1-yl octanoate
FL/FR
4-iso
propyl quinoline
FL/FR
iso
propyl quinoline
FR
valerian rhizome oil CO2 extract china
FL/FR
herbal
1-
allyl-2,2,7,7-tetramethyl cycloheptanol
FR
barosma betulina leaf oil
FL/FR
buchu mercaptan acetate
FL/FR
juniper carboxaldehyde
FR
methyl ortho-anisate
FL/FR
1,3-
oxathiane, 2-ethyl-4,4-dimethyl-
FR
valerian rhizome oil
FL/FR
valerian rhizome oil china
FL/FR
medicinal
2,6-
xylenol
FL/FR
minty
agathosma crenulata leaf oil
FL/FR
diosphenol
FL/FR
spicy
black
currant bud absolute
FL/FR
sulfurous
buchu mercaptan
FL/FR
lychee mercaptan acetate
FL/FR
mango thiol
FL/FR
4-
methoxy-2-methyl butane thiol
FL/FR
(S)-1-
methoxy-3-heptane thiol
FL/FR
4-
methyl 4-mercaptopentan-2-one 1% solution
FL/FR
3-(
methyl thio) hexanol
FL/FR
2-
phenethyl isothiocyanate
FL/FR
4-
tropical oxathiane
FL/FR
terpenic
cassis bud oil
FL/FR
tonka
melilot absolute
FR
tropical
cis-
galbanum oxathiane
FL/FR
2-
tropical oxathiane
FL/FR
waxy
cyclododecyl acetate
FR
nonyl acetate
FL/FR
woody
amyris bark oil
FL/FR
vetiver oil haiti
FL/FR
vetiver resinoid
FR
For Flavor
No flavor group found for these
amyris bark oil
FL/FR
boronia concrete
FL/FR
butyl isothiocyanate
FL
neo
caspirene
FL/FR
citronellyl isovalerate
FL/FR
diosphenol
FL/FR
elecampane root absolute
FL
elecampane root oil
FL
epoxy-2-decenal
FL
ethyl 2-(methyl thio) acetate
FL
melilot oleoresin
FL
4-
methyl 4-mercaptopentan-2-one 1% solution
FL/FR
methyl ortho-anisate
FL/FR
2-
methyl-5-methoxythiazole
FL
octyl phenyl acetate
FL/FR
2-
phenethyl isothiocyanate
FL/FR
4-iso
propyl quinoline
FL/FR
2-
tropical oxathiane
FL/FR
alliaceous
alliaceous
benzyl mercaptan
FL
dipropyl disulfide
FL/FR
dipropyl trisulfide
FL
tropical thiazole
FL/FR
truffle sulfide
FL
berry
(S)-1-
methoxy-3-heptane thiol
FL/FR
burnt
2,6-
xylenol
FL/FR
earthy
2-
ethyl fenchol
FL/FR
fatty
allyl octanoate
FL/FR
fruity
artemisia pallens herb oil
FL/FR
buchu mercaptan acetate
FL/FR
cassis bud oil
FL/FR
cassis distillates
FL
black
currant bud absolute replacer
FL/FR
black
currant bud concrete
FL/FR
black
currant bud flavor
FL
black
currant bud water
FL/FR
(Z)-beta-
damascone
FL/FR
ethyl 3-hexenoate
FL/FR
propyl hexanoate
FL/FR
ribes nigrum bud extract
FL/FR
rose butanoate
FL/FR
4-
tropical oxathiane
FL/FR
tropical trithiane
FL/FR
valerian rhizome oil
FL/FR
valerian rhizome oil china
FL/FR
valerian rhizome oil CO2 extract china
FL/FR
green
galbanum oil
FL/FR
cis-
galbanum oxathiane
FL/FR
green ether
FL/FR
1-
hepten-3-ol
FL/FR
(Z)-3-
hexen-1-yl octanoate
FL/FR
(Z)-3-
hexen-1-yl salicylate
FL/FR
beta-
ocimene
FL/FR
herbal
barosma betulina leaf oil
FL/FR
buchu oil fractions
FL
juicy
lychee mercaptan acetate
FL/FR
metallic
3-(
methyl thio) hexanol
FL/FR
minty
agathosma crenulata leaf oil
FL/FR
onion
methyl propyl trisulfide
FL
spicy
black
currant bud absolute
FL/FR
sulfurous
allyl sulfide
FL
buchu mercaptan
FL/FR
diallyl trisulfide
FL
O-
ethyl S-1-methoxyhexan-3-yl carbonothioate
FL
mango thiol
FL/FR
4-
methoxy-2-methyl butane thiol
FL/FR
methyl 2-(methyl thio) butyrate
FL
methyl benzyl disulfide
FL
terpenic
abies alba needle oil
FL/FR
tropical
3-
mercaptohexyl acetate
FL/FR
vegetable
potato butyraldehyde
FL
radish isothiocyanate
FL
waxy
nonyl acetate
FL/FR
woody
delta-
damascone
FL/FR
vetiver oil haiti
FL/FR
 
Potential Uses:
FLbakery
FRberry
FLbeverage
FRcoffee
 confection
FRcurrant black currant
FLdairy
FLmeat
FRmelon
FLmustard
FRpeach
FRpineapple
FLtropical
 
Occurrence (nature, food, other):note
 wine sauvignon blanc wine
Search Picture
 
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)-
 
 
Notes:
Flavouring ingredient with blackcurant aroma
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