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3-mercapto-2-butanone

General Material Information

Preferred name 3-mercapto-2-butanone
Trivial Name 3-sulfanylbutan-2-one
Short Description 3-methyl thio) butanone
Formula C4 H8 O S
CAS Number 40789-98-8
CAS Number 40789-98-8 (R)
CAS Number 40789-98-8 (S)
FEMA Number 3298
Flavis Number 12.047
ECHA Number 255-082-2
FDA UNII 99G79565PJ
Nikkaji Number J294.762E
Beilstein Number 1737689
MDL MFCD00085206
COE Number 11497
xLogP3-AA 0.70 (est)
NMR Predictor External link
JECFA Food Flavoring 558 3-mercapto-2-butanone
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 40789-98-8 ; 3-MERCAPTO-2-BUTANONE
Synonyms
  • butan-2-one, 3-mercapto-
  • 2-butanone, 3-mercapto-
  • 3-mercapto-2-butanone (10% in triacetin)
  • 3-mercapto-2-butanone 10% in triacetin
  • 3-mercapto-2-butanone 10% in triacetin synthetic
  • 3-mercapto-2-butanone pure
  • 3-mercapto-2-butanone synthetic
  • 2-mercapto-3-butanone
  • 3-mercaptobutan-2-one
  • 3-mercaptobutanone
  • mercaptobutanone 10% in triacetin
  • mercaptobutanone nat 10 NB
  • mercaptobutanone us nat 10 NB
  • 3-sulfanylbutan-2-one

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):HMDB31982
FooDB:FDB021545
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:3-Mercapto-2-butanone

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 104.17195892334
Boiling Point 46 to 70°C @ 15 mm Hg
Vapor Pressure 6.247 mmHg @ 25 °C
Flash Point TCC Value 47.22 °C TCC
logP (o/w) 0.874 est
Solubility
alcohol Yes
propylene glycol Yes
water, slightly Yes
water, 8.862e+004 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, onion, roasted, gassy, meaty, beefy, fried, coffee, chocolate
Odor strength high , recommend smelling in a 0.10 % solution or less
Substantivity 133 hour(s) at 10.00 % in triacetin
Luebke, William tgsc, (2007) At 0.10 % in propylene glycol. sulfurous onion roasted gassy meaty
Mosciano, Gerard P&F 26, No. 5, 68, (2001) At 0.10 % in triacetin. Meaty, roasted beef, sulfurous, fried onion, with nuances of coffee and chocolate
Flavor Type: Meaty
roasted, meaty, sulfurous, alliaceous, cabbage, coffee, fatty, meaty roasted meaty
Mosciano, Gerard P&F 26, No. 5, 68, (2001) At 0.30 - 1.00 ppm. Roasted meat, sulfurous and alliaceous with nuances of cabbage, coffee and pot roast with fatty drippings
MERCAPTOBUTANONE is key for boiled meat tonalities. In very low dosages, it brings a nice creamy and dairy character to flavors. Very powerful eggy roasted meaty and dairy notes

Occurrences

Potential Uses

Applications
Flavoring purposes Coffee, Custard, Dairy, Meat, Onion, Potato

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and 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 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:
intraperitoneal-mouse LD50 500 mg/kg
European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 21, Pg. 461, 1986.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 3-mercapto-2-butanone usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 3.20 (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: 5
Click here to view publication 5
average usual ppmaverage maximum ppm
baked goods: -0.20000
beverages(nonalcoholic): -0.20000
beverages(alcoholic): --
breakfast cereal: -0.20000
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -0.20000
hard candy: -0.20000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -0.20000
milk products: -0.20000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -0.20000
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

Scientific Opinion on the safety and efficacy of aliphatic and aromatic mono- and di-thiols and mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups (chemical group 20) when used as flavourings for all animal species
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):40789-98-8
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :38679
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1993
WGK Germany:3
3-sulfanylbutan-2-one
Chemidplus:0040789988
RTECS:EL9050000 for cas# 40789-98-8
(3R)-3-sulfanylbutan-2-one
(3S)-3-sulfanylbutan-2-one