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

dextro,laevo-3-(methyl thio) butanone
3-(methylthio)-2-butanone

Supplier Sponsors

CAS Number: 53475-15-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:258-576-6
FDA UNII:9B48E0787W
Nikkaji Web:J295.966F
Beilstein Number:1741693
MDL:MFCD00008761
XlogP3-AA:1.00 (est)
Molecular Weight:118.19890000
Formula:C5 H10 O S
NMR Predictor:Predict (works with chrome or firefox)
CAS Number: 53475-15-3 (R)Picture of molecule3D/inchi
Beilstein Number:1741693
XlogP3-AA:1.00 (est)
Molecular Weight:118.19890000
Formula:C5 H10 O S
NMR Predictor:Predict (works with chrome or firefox)
CAS Number: 53475-15-3 (S)Picture of molecule3D/inchi
XlogP3-AA:1.00 (est)
Molecular Weight:118.19890000
Formula:C5 H10 O S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Specifications (Flavour Industry, 2005h). Racemate (EFFA, 2010a).
Category:flavoring 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
JECFA Food Flavoring:1688 3-(methylthio)-2-butanone
FLAVIS Number:12.285 (Old)
DG SANTE Food Flavourings:12.285 3-(methylthio)-2-butanone
FEMA Number:4181 3-(methylthio)-2-butanone
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 3-(METHYLTHIO)-2-BUTANONE
 
Physical Properties:
Appearance:yellow clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.99200 to 0.99800 @ 25.00 °C.
Pounds per Gallon - (est).: 8.254 to 8.304
Refractive Index:1.46800 to 1.47700 @ 20.00 °C.
Boiling Point: 160.00 °C. @ 760.00 mm Hg
Boiling Point: 50.00 to 54.00 °C. @ 20.00 mm Hg
Vapor Pressure:4.358000 mm/Hg @ 25.00 °C. (est)
Flash Point: 118.00 °F. TCC ( 47.78 °C. )
logP (o/w): 0.803 (est)
Soluble in:
 propylene glycol
 alcohol
 water, slightly
 water, 6.001e+004 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
Substantivity:1 hour(s) at 1.00 % in propylene glycol
sulfurous milky oily potato earthy fatty
Odor Description:at 1.00 % in propylene glycol. sulfurous milky oily potato earthy fatty
Luebke, William tgsc, (2007)
Odor sample from: Sigma-Aldrich
Flavor Type: milky
milky creamy potato potato baked potato oily baked shellfish brown
Taste Description: milky creamy potato baked potato oily baked shellfish brown
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
3-Methylthio-2-butanone
DeLong Chemicals America
3-(Methylthio)-2-butanone
Penta International
3-(METHYLTHIO)-2-BUTANONE, Kosher
Santa Cruz Biotechnology
For experimental / research use only.
3-(Methylthio-2-butanone
TCI AMERICA
For experimental / research use only.
3-Methylthio-2-butanone >98.0%(GC)
WholeChem
3-Methylthio-2-butanone
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 37/39 - Wear suitable 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: flavoring agents
Recommendation for dextro,laevo-3-(methyl thio) butanone usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 320 (μg/person/day)
NOEL (No Observed Effect Level): 0.7 (mg/kg bw per day)
Threshold of Concern:1800 (μg/person/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: 22
 average usual ppmaverage maximum ppm
baked goods: 0.600001.00000
beverages(nonalcoholic): 0.500000.60000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.500000.70000
fruit ices: --
gelatins / puddings: 0.500001.00000
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 0.200000.50000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
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): 1.000005.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): --
Edible ices, including sherbet and sorbet (03.0): 0.500000.70000
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 0.800001.00000
Meat and meat products, including poultry and game (08.0): 0.200000.50000
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): 1.000005.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.500006.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): --
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):

Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 1 (FGE.91Rev1): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev3 (2011)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev5 (2012)
View page or View pdf

EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :103788
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1224
WGK Germany:3
3-methylsulfanylbutan-2-one
Chemidplus:0053475153
(3R)-3-methylsulfanylbutan-2-one
(3S)-3-methylsulfanylbutan-2-one
 
References:
 3-methylsulfanylbutan-2-one
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):103788
Pubchem (sid):135060407
 (3R)-3-methylsulfanylbutan-2-one
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):7058142
Pubchem (sid):43647362
 (3S)-3-methylsulfanylbutan-2-one
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):7020891
Pubchem (sid):43617229
 
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):HMDB41558
FooDB:FDB021546
Export Tariff Code:2930.90.9190
ChemSpider:View
 
Potential Blenders and core components note
For Odor
buttery
butyl butyryl lactate
FL/FR
chocolate
cocoa hexenal
FL/FR
coconut
delta-
nonalactone
FL/FR
creamy
butyl lactate
FL/FR
gamma-
butyrolactone
FL/FR
delta-
tridecalactone
FL/FR
para-
vanillic acid
FL/FR
para-
vanillyl alcohol
FL/FR
earthy
2-
ethyl-3-methoxypyrazine
FL/FR
nutty pyrazine
FL/FR
fatty
(E)-2-
decenal
FL/FR
fermented
butyl laevo-lactate
FL/FR
green
(Z)-4-
heptenal
FL/FR
(E)-3-
hexen-1-ol
FL/FR
nutty
2-
acetyl-3-ethyl pyrazine
FL/FR
3,6-
cocoa pyrazine
FL/FR
spicy
2-
octanol
FL/FR
tropical
tropical 3-thiobutyrate
FL/FR
vegetable
methional
FL/FR
waxy
ethyl palmitate
FL/FR
delta-
tetradecalactone
FL/FR
2-
tridecanone
FL/FR
For Flavor
No flavor group found for these
2-
butyl thiophene
FL
6-
decenoic acid
FL
2-
ethyl-3-methoxypyrazine
FL/FR
green pea pyrazine
FL
2-
methoxy-3-propyl pyrazine
FL
methyl 2-(methyl thio) acetate
FL
4-(
methyl thio) butanol
FL
alliaceous
alliaceous
3-
mercapto-2-pentanone
FL
2-
methyl thioacetaldehyde
FL
astringent
2,3-
dimethyl quinoxaline
FL
buttery
butyl laevo-lactate
FL/FR
diacetyl
FL
cabbage
methyl 2-thiofuroate
FL
cocoa
cocoa hexenal
FL/FR
coconut
(R)-
massoia lactone
FL
creamy
butyl butyryl lactate
FL/FR
divanillin
FL
delta-
nonalactone
FL/FR
delta-
tridecalactone
FL/FR
para-
vanillic acid
FL/FR
para-
vanillyl alcohol
FL/FR
dairy
butyl lactate
FL/FR
sour
cream flavor
FL
dairy flavor
FL
fatty
2-
tridecanone
FL/FR
green
(Z)-4-
heptenal
FL/FR
(E)-3-
hexen-1-ol
FL/FR
propylene glycol acetone ketal
FL
milky
gamma-
butyrolactone
FL/FR
6-(5(6)-
decenoyl oxy) decanoic acid
FL
nutty
2-
acetyl-3-ethyl pyrazine
FL/FR
3,6-
cocoa pyrazine
FL/FR
2-
ethyl-6-methyl pyrazine
FL
nutty pyrazine
FL/FR
spicy
egg nog flavor
FL
2-
octanol
FL/FR
sulfurous
potato butanone
FL
tropical 3-thiobutyrate
FL/FR
tomato
methional
FL/FR
vegetable
potato butyraldehyde
FL
waxy
(E)-2-
decenal
FL/FR
ethyl palmitate
FL/FR
delta-
tetradecalactone
FL/FR
winey
5-
ethyl-2-methyl pyridine
FL
 
Potential Uses:
 parsnip
FLpotato
 potato baked potato
 potato boiled potato
FLpotato chip
FLpotato fried potato
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
2-butanone, 3-(methylthio)-
3-methyl mercapto-2-butanone
3-(methyl sulfanyl)-2-butanone
3-methyl thio-2-butanone
DL-3-(methyl thio) butanone
3-(methyl thio)-2-butanone
3-methylmercapto-2-butanone
3-(methylsulfanyl)butan-2-one
3-methylsulfanylbutan-2-one
3-methylthio-2-butanone
3-(methylthio)-2-butanone
DL-3-(methylthio)-2-butanone
3-(methylthio)butanone
dextro,laevo-3-(methylthio)butanone
DL-3-(methylthio)butanone
 

Articles:

 None found yet.
 
Notes:
Used as a food additive [EAFUS]
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