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

4,4'-thiobis-2-butanone
di(butan-3-one-1-yl) sulfide

Supplier Sponsors

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
 
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)
 
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).
 
Cosmetic Information:
None found
 
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 Chemical Sources Association
 
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
 
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
 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: --
 
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
 
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
 
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
 
Potential Blenders and core components note
For Odor
anisic
estragole
FL/FR
ocimum basilicum herb oil
FL/FR
ocimum basilicum herb oil egypt
FL/FR
ocimum basilicum leaf oil america
FL/FR
ocimum basilicum leaf oil CO2 extract
FL/FR
ocimum basilicum leaf oil india
FL/FR
balsamic
(E)-
cinnamyl alcohol
FL/FR
guaiyl acetate
FL/FR
mastic oil
FL/FR
2-
phenyl propyl alcohol
FL/FR
annus
wormwood oil france
FL/FR
citrus
bergamot oil
FL/FR
bergamot oil bergaptene reduced italy
FL/FR
bergamot oil turkey
FL/FR
coumarinic
coumane
FL/FR
fatty
(R)-gamma-
octalactone
FL/FR
floral
cananga oil
FL/FR
geranium oil
FL/FR
geranium oil bourbon
FL/FR
geranium oil china
FL/FR
muguet carbinol
FL/FR
rose absolute
FL/FR
rose absolute (rosa damascena) bulgaria
FL/FR
rose absolute (rosa damascena) turkey
FL/FR
fruity
para-
anisyl methyl ketone
FL/FR
cinnamyl hexanoate
FL/FR
green
holy
basil leaf oil
FL/FR
black
currant bud absolute replacer
FL/FR
hop oil CO2 extract
FL/FR
murraya koenigii leaf oil india
FL/FR
herbal
anethum graveolens herb oil
FL/FR
anethum graveolens herb tincture
FL/FR
wild
carrot seed oil CO2 extract
FL/FR
wild
carrot seed oil terpeneless
FL/FR
celery ketone
FL/FR
clary sage absolute
FL/FR
daucus carota fruit oil
FL/FR
dill weed oil cuba
FL/FR
dill weed oil reunion
FL/FR
hop absolute
FL/FR
hop oil
FL/FR
curled
parsley seed oil
FL/FR
perilla leaf oil
FL/FR
petroselinum crispum seed oil CO2 extract
FL/FR
thyme absolute
FL/FR
licorice
ocimum basilicum herb oil vietnam
FL/FR
ocimum basilicum leaf oil terpeneless
FL/FR
spicy
iso
butyl angelate
FL/FR
cinnamaldehyde dimethyl acetal
FL/FR
cumin seed absolute
FL/FR
cuminaldehyde
FL/FR
black
currant bud absolute
FL/FR
2-
octanol
FL/FR
annus
wormwood oil vietnam
FL/FR
sulfurous
lychee mercaptan acetate
FL/FR
For Flavor
No flavor group found for these
holy
basil leaf oil
FL/FR
(E)-
cinnamyl alcohol
FL/FR
cinnamyl hexanoate
FL/FR
coumane
FL/FR
guaiyl acetate
FL/FR
(E)-3-
hexen-1-yl crotonate
FL
(R)-gamma-
octalactone
FL/FR
perilla leaf oil
FL/FR
annus
wormwood oil france
FL/FR
anisic
anisic
ocimum basilicum herb oil egypt
FL/FR
balsamic
mastic oil
FL/FR
citrus
bergamot oil
FL/FR
bergamot oil bergaptene reduced italy
FL/FR
bergamot oil turkey
FL/FR
ethereal
4-
hexen-3-one
FL
floral
cananga oil
FL/FR
geranium oil
FL/FR
geranium oil bourbon
FL/FR
geranium oil china
FL/FR
muguet carbinol
FL/FR
rose absolute
FL/FR
rose absolute (rosa damascena) bulgaria
FL/FR
rose absolute (rosa damascena) turkey
FL/FR
fruity
black
currant bud absolute replacer
FL/FR
(E,E)-
methyl sorbate
FL
green
anethum graveolens herb tincture
FL/FR
iso
butyl angelate
FL/FR
celery ketone
FL/FR
clary sage absolute
FL/FR
4-
methyl-2-pentenal
FL
2-
phenyl propyl alcohol
FL/FR
herbal
anethum graveolens herb oil
FL/FR
wild
carrot seed oil CO2 extract
FL/FR
wild
carrot seed oil terpeneless
FL/FR
daucus carota fruit oil
FL/FR
dill weed oil cuba
FL/FR
dill weed oil reunion
FL/FR
hop absolute
FL/FR
hop oil
FL/FR
ocimum basilicum herb oil
FL/FR
ocimum basilicum leaf oil america
FL/FR
ocimum basilicum leaf oil CO2 extract
FL/FR
ocimum basilicum leaf oil india
FL/FR
oregano oleoresin
FL
curled
parsley seed oil
FL/FR
petroselinum crispum seed oil CO2 extract
FL/FR
thyme absolute
FL/FR
juicy
lychee mercaptan acetate
FL/FR
licorice
estragole
FL/FR
ocimum basilicum herb oil vietnam
FL/FR
ocimum basilicum leaf oil terpeneless
FL/FR
spicy
para-
anisyl methyl ketone
FL/FR
cinnamaldehyde dimethyl acetal
FL/FR
cumin seed absolute
FL/FR
cuminaldehyde
FL/FR
black
currant bud absolute
FL/FR
hop oil CO2 extract
FL/FR
murraya koenigii leaf oil india
FL/FR
2-
octanol
FL/FR
annus
wormwood oil vietnam
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 not found in nature
 
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)
 

Articles:

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Notes:
Flavouring and perfumery ingredient
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