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dextro,laevo-3-(methyl thio) butanone

General Material Information

Preferred name dextro,laevo-3-(methyl thio) butanone
Trivial Name 3-methylsulfanylbutan-2-one
Short Description 3-(methylthio)-2-butanone
Formula C5 H10 O S
CAS Number 53475-15-3
CAS Number 53475-15-3 (R)
CAS Number 53475-15-3 (S)
FEMA Number 4181
Flavis Number 12.285
ECHA Number 258-576-6
FDA UNII 9B48E0787W
Nikkaji Number J295.966F
Beilstein Number 1741693
MDL MFCD00008761
xLogP3-AA 1.00 (est)
NMR Predictor External link
JECFA Food Flavoring 1688 3-(methylthio)-2-butanone
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 53475-15-3 ; 3-(METHYLTHIO)-2-BUTANONE
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

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):HMDB41558
FooDB:FDB021546
Export Tariff Code:2930.90.9190
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 118.19889831543
Specific gravity @ 25 °C
Pounds per Gallon 8.254 to 8.304
Refractive Index 1.468 to 1.477 @ 20 °C
Boiling Point 50 to 54°C @ 20 mm Hg
Vapor Pressure 4.358 mmHg @ 25 °C
Flash Point TCC Value 47.78 °C TCC
logP (o/w) 0.803 est
Solubility
propylene glycol Yes
alcohol Yes
water, slightly Yes
water, 6.001e+004 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, milky, oily, potato, earthy, fatty
Odor strength high , recommend smelling in a 0.10 % solution or less
Substantivity 1 hour(s) at 1.00 % in propylene glycol
Luebke, William tgsc, (2007) At 1.00 % in propylene glycol. sulfurous milky oily potato earthy fatty
Flavor Type: Milky
milky, creamy, potato, potato baked potato, oily, baked, shellfish, brown
Luebke, William tgsc, (2007) Milky creamy potato baked potato oily baked shellfish brown

Potential Uses

Applications
Flavoring purposes Potato, Potato baked potato, Potato baked potato, Potato chip, Potato fried potato
Other purposes Parsnip

Safety Information

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
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 (05.3): --
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

Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,ß-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