dextro,laevo-3-(methyl thio) butanone
3-(methylthio)-2-butanone
 
Notes:
Used as a food additive [EAFUS]
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      Product(s):
      53475-15-3 3-Methylthio-2-butanone
       
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      Product(s):
      13-69770 3-(METHYLTHIO)-2-BUTANONE
       
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      Product(s):
      M1113 3-Methylthio-2-butanone >98.0%(GC)
       
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      A partner in your supply chain solution.
      Qingdao Free Trade Zone United International Trade Co., Ltd.was founded in 1996, specializing in the production and import and export of food additives,flavor raw materials and pharmaceutical and chemical raw materials. The company has experienced R&D and business personnel,product quality, low price, efficient service and fast insight and grasp the latest market information.
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      Product(s):
      3-Methylthio-2-butanone
       
Synonyms   Articles   Notes   Search
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, Edge or firefox)
CAS Number: 53475-15-3  (R)Picture of molecule3D/inchi
FDA UNII: Search
Beilstein Number: 1741693
XlogP3-AA: 1.00 (est)
Molecular Weight: 118.19890000
Formula: C5 H10 O S
NMR Predictor: Predict (works with chrome, Edge or firefox)
CAS Number: 53475-15-3  (S)Picture of molecule3D/inchi
FDA UNII: Search
XlogP3-AA: 1.00 (est)
Molecular Weight: 118.19890000
Formula: C5 H10 O S
NMR Predictor: Predict (works with chrome, Edge 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
PubMed: Search
NCBI: Search
JECFA Food Flavoring: 1688  3-(methylthio)-2-butanone
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 (SATF):53475-15-3 ; 3-(METHYLTHIO)-2-BUTANONE
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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 mmHg @ 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
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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)
 
 
Flavor Type: milky
 
 milky  creamy  potato  potato baked potato  oily  baked  shellfish  brown  
Taste Description:
milky creamy potato baked potato oily baked shellfish brown
Luebke, William tgsc, (2007)
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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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
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)
United International
2-Methylthio-3-Butanone
WholeChem
3-Methylthio-2-butanone
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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
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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
Click here to view publication 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): --
Chewing gum (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): --
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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
Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5
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 : 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
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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
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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): HMDB41558
FooDB: FDB021546
Export Tariff Code: 2930.90.9190
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
buttery
buttery
 butyl butyryl lactateFL/FR
chocolate
 cocoa hexenalFL/FR
delta-nonalactoneFL/FR
creamy
gamma-butyrolactoneFL/FR
delta-tridecalactoneFL/FR
para-vanillic acidFL/FR
para-vanillyl alcoholFL/FR
2-ethyl-3-methoxypyrazineFL/FR
 nutty pyrazineFL/FR
fatty
(E)-2-decenalFL/FR
fermented
 butyl laevo-lactateFL/FR
green
 butyl lactateFL/FR
(Z)-4-heptenalFL/FR
(E)-3-hexen-1-olFL/FR
nutty
2-acetyl-3-ethyl pyrazineFL/FR
3,6-cocoa pyrazineFL/FR
spicy
2-octanolFL/FR
tropical
 tropical 3-thiobutyrateFL/FR
vegetable
 methionalFL/FR
waxy
 ethyl palmitateFL/FR
delta-tetradecalactoneFL/FR
2-tridecanoneFL/FR
 
For Flavor
 
No flavor group found for these
2-butyl thiopheneFL
6-decenoic acidFL
2-ethyl-3-methoxypyrazineFL/FR
 green pea pyrazineFL
2-methoxy-3-propyl pyrazineFL
 methyl 2-(methyl thio) acetateFL
4-(methyl thio) butanolFL
alliaceous
3-mercapto-2-pentanoneFL
2-methyl thioacetaldehydeFL
astringent
2,3-dimethyl quinoxalineFL
buttery
 butyl laevo-lactateFL/FR
 diacetylFL
cabbage
 methyl 2-thiofuroateFL
cocoa
 cocoa hexenalFL/FR
coconut
(R)-massoia lactoneFL
creamy
 butyl butyryl lactateFL/FR
 divanillinFL
delta-nonalactoneFL/FR
delta-tridecalactoneFL/FR
para-vanillic acidFL/FR
para-vanillyl alcoholFL/FR
dairy
sour cream flavorFL
 dairy flavorFL
fatty
2-tridecanoneFL/FR
green
 butyl lactateFL/FR
(Z)-4-heptenalFL/FR
(E)-3-hexen-1-olFL/FR
 propylene glycol acetone ketalFL
milky
gamma-butyrolactoneFL/FR
6-(5(6)-decenoyl oxy) decanoic acidFL
nutty
2-acetyl-3-ethyl pyrazineFL/FR
3,6-cocoa pyrazineFL/FR
2-ethyl-6-methyl pyrazineFL
 nutty pyrazineFL/FR
spicy
 egg nog flavorFL
2-octanolFL/FR
sulfurous
 potato butanoneFL
 tropical 3-thiobutyrateFL/FR
tomato
 methionalFL/FR
vegetable
 potato butyraldehydeFL
waxy
(E)-2-decenalFL/FR
 ethyl palmitateFL/FR
delta-tetradecalactoneFL/FR
winey
5-ethyl-2-methyl pyridineFL
 
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Potential Uses:
 parsnip 
 potatoFL
 potato baked potatoFL
 potato baked potatoFL
 potato chipFL
 potato fried potatoFL
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Occurrence (nature, food, other): note
 not found in nature
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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
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