4,4'-thiobis-2-butanone
di(butan-3-one-1-yl) sulfide
 
Notes:
Flavouring and perfumery ingredient
  • BOC Sciences
    • BOC Sciences
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      Product(s):
      40790-04-3 4,4'-Thiobis(2-butanone)
       
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  • Penta International
    • Penta International Corporation
      Chemistry innovation
      At Penta, our products and services help businesses do business better.
      For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes.
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      Product(s):
      20-28500 4,4-THIOBIS-2-BUTANONE
       
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CAS Number: 40790-04-3Picture of molecule3D/inchi
FDA UNII: YYI4W02CLD
Nikkaji Web: J422.427B
MDL: MFCD12911594
CoE Number: 11441
XlogP3-AA: 0.20 (est)
Molecular Weight: 174.26298000
Formula: C8 H14 O2 S
NMR Predictor: Predict (works with chrome or firefox)
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: 502  di(butan-3-one-1-yl) sulfide
FLAVIS Number: 12.052 (Old)
DG SANTE Food Flavourings: 12.052  di-(3-oxobutyl) sulfide
FEMA Number: 3335  di(butan-3-one-1-yl) sulfide
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):40790-04-3 ; DI-(BUTAN-3-ONE-1-YL) SULFIDE
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Physical Properties:
Assay: 99.00 to 100.00 % 
Food Chemicals Codex Listed: No
Boiling Point: 95.00 °C. @ 0.10 mm Hg
Vapor Pressure: 0.002000 mmHg @ 25.00 °C. (est)
Flash Point: 250.00 °F. TCC ( 121.11 °C. )
logP (o/w): 0.315 (est)
Soluble in:
 water, 9.293e+004 mg/L @ 25 °C (est)
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Organoleptic Properties:
 
Odor Type: spicy
 
Odor Strength: high ,
recommend smelling in a 0.10 % solution or less
 
 spicy  fresh  green  
Odor Description:
at 0.10 % in propylene glycol. 
spicy fresh green
 
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.
4,4'-Thiobis(2-butanone)
Parchem
4,4'-thiobis-2-butanone
Penta International
4,4-THIOBIS-2-BUTANONE
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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Safety Information:
 
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 4,4'-thiobis-2-butanone usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (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
Click here to view publication 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: -2.00000
granulated sugar: --
gravies: --
hard candy: -2.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --
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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 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): 40790-04-3
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 61989
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 4-(3-oxobutylsulfanyl)butan-2-one
Chemidplus: 0040790043
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References:
 4-(3-oxobutylsulfanyl)butan-2-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 40790-04-3
Pubchem (cid): 61989
Pubchem (sid): 135019679
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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 Substances Added to Food (formerly EAFUS): View
HMDB (The Human Metabolome Database): HMDB37155
FooDB: FDB016150
ChemSpider: View
FAO: Di(butan-3-one-1-yl) sulfide
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Potential Blenders and core components note
 
For Odor
anisic
anisic
 estragoleFL/FR
 ocimum basilicum herb oilFL/FR
 ocimum basilicum herb oil egyptFL/FR
 ocimum basilicum leaf oil americaFL/FR
 ocimum basilicum leaf oil CO2 extractFL/FR
 ocimum basilicum leaf oil indiaFL/FR
balsamic
(E)-cinnamyl alcoholFL/FR
 guaiyl acetateFL/FR
 mastic oilFL/FR
2-phenyl propyl alcoholFL/FR
annus wormwood oil franceFL/FR
citrus
 bergamot oilFL/FR
 bergamot oil bergaptene reduced italyFL/FR
 bergamot oil turkeyFL/FR
coumarinic
 coumaneFL/FR
fatty
(R)-gamma-octalactoneFL/FR
floral
 cananga oilFL/FR
 geranium oilFL/FR
 geranium oil bourbonFL/FR
 geranium oil chinaFL/FR
 muguet carbinolFL/FR
 rose absoluteFL/FR
 rose absolute (rosa damascena) bulgariaFL/FR
 rose absolute (rosa damascena) turkeyFL/FR
fruity
para-anisyl methyl ketoneFL/FR
 cinnamyl hexanoateFL/FR
green
holy basil leaf oilFL/FR
black currant bud absolute replacerFL/FR
 hop oil CO2 extractFL/FR
 murraya koenigii leaf oil indiaFL/FR
herbal
 anethum graveolens herb oilFL/FR
 anethum graveolens herb tinctureFL/FR
wild carrot seed oil CO2 extractFL/FR
wild carrot seed oil terpenelessFL/FR
 celery ketoneFL/FR
 clary sage absoluteFL/FR
 daucus carota fruit oilFL/FR
 dill weed oil cubaFL/FR
 dill weed oil reunionFL/FR
 hop absoluteFL/FR
 hop oilFL/FR
curled parsley seed oilFL/FR
 perilla leaf oilFL/FR
 petroselinum crispum seed oil CO2 extractFL/FR
 thyme absoluteFL/FR
licorice
 ocimum basilicum herb oil vietnamFL/FR
 ocimum basilicum leaf oil terpenelessFL/FR
spicy
isobutyl angelateFL/FR
 cinnamaldehyde dimethyl acetalFL/FR
 cumin seed absoluteFL/FR
 cuminaldehydeFL/FR
black currant bud absoluteFL/FR
2-octanolFL/FR
annus wormwood oil vietnamFL/FR
sulfurous
 lychee mercaptan acetateFL/FR
 
For Flavor
 
No flavor group found for these
holy basil leaf oilFL/FR
(E)-cinnamyl alcoholFL/FR
 cinnamyl hexanoateFL/FR
 coumaneFL/FR
 guaiyl acetateFL/FR
(E)-3-hexen-1-yl crotonateFL
(R)-gamma-octalactoneFL/FR
 perilla leaf oilFL/FR
annus wormwood oil franceFL/FR
anisic
 ocimum basilicum herb oil egyptFL/FR
balsamic
 mastic oilFL/FR
citrus
 bergamot oilFL/FR
 bergamot oil bergaptene reduced italyFL/FR
 bergamot oil turkeyFL/FR
ethereal
4-hexen-3-oneFL
floral
 cananga oilFL/FR
 geranium oilFL/FR
 geranium oil bourbonFL/FR
 geranium oil chinaFL/FR
 muguet carbinolFL/FR
 rose absoluteFL/FR
 rose absolute (rosa damascena) bulgariaFL/FR
 rose absolute (rosa damascena) turkeyFL/FR
fruity
black currant bud absolute replacerFL/FR
(E,E)-methyl sorbateFL
green
 anethum graveolens herb tinctureFL/FR
isobutyl angelateFL/FR
 celery ketoneFL/FR
 clary sage absoluteFL/FR
4-methyl-2-pentenalFL
2-phenyl propyl alcoholFL/FR
herbal
 anethum graveolens herb oilFL/FR
wild carrot seed oil CO2 extractFL/FR
wild carrot seed oil terpenelessFL/FR
 daucus carota fruit oilFL/FR
 dill weed oil cubaFL/FR
 dill weed oil reunionFL/FR
 hop absoluteFL/FR
 hop oilFL/FR
 ocimum basilicum herb oilFL/FR
 ocimum basilicum leaf oil americaFL/FR
 ocimum basilicum leaf oil CO2 extractFL/FR
 ocimum basilicum leaf oil indiaFL/FR
 oregano oleoresinFL
curled parsley seed oilFL/FR
 petroselinum crispum seed oil CO2 extractFL/FR
 thyme absoluteFL/FR
juicy
 lychee mercaptan acetateFL/FR
licorice
 estragoleFL/FR
 ocimum basilicum herb oil vietnamFL/FR
 ocimum basilicum leaf oil terpenelessFL/FR
spicy
para-anisyl methyl ketoneFL/FR
 cinnamaldehyde dimethyl acetalFL/FR
 cumin seed absoluteFL/FR
 cuminaldehydeFL/FR
black currant bud absoluteFL/FR
 hop oil CO2 extractFL/FR
 murraya koenigii leaf oil indiaFL/FR
2-octanolFL/FR
annus wormwood oil vietnamFL/FR
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
2-butanone, 4,4'-thiobis-
2-butanone, 4,4'-thiodi-
4-(3-oxobutylsulfanyl)butan-2-one
4-(3-oxobutylthio)butan-2-one
 di-(3-oxobutyl) sulfide
 di-(butan-3-one-1-yl) sulfide
 di-(butan-3-one-1-yl)sulfide
 di(butan-3-one-1-yl) sulfide
5-thianona-2,8-dione
4,4'-thiobis(2-butanone)
4,4'-thiodi (2-butanone)
4,4'-thiodi(2-butanone)
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