ethyl 3-mercaptobutyrate
ethyl 3-sulfanylbutanoate
 
Notes:
Used as a food additive [EAFUS]
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ethyl 3-sulfanylbutanoate (Click)
CAS Number: 156472-94-5Picture of molecule
FDA UNII: Y86NFY8S7J
Nikkaji Web: J3.015.056B
XlogP3-AA: 1.10 (est)
Molecular Weight: 148.22504000
Formula: C6 H12 O2 S
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: Racemate. According to JECFA: The racemate was used in the toxicological evaluation. CASrn is considered to cover the stereoisomeric composition as racemate.
Category: flavor and fragrance 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
IBM Patents: Obtain
Pubchem Patents: Search
JECFA Food Flavoring: 1294  ()ethyl 3-mercaptobutyrate
Flavis Number: 12.255 (Old)
DG SANTE Food Flavourings: 12.255  ethyl 3-mercaptobutyrate
FEMA Number: 3977  (+/-)-ethyl 3-mercaptobutyrate
FDA Mainterm: ETHYL 3-MERCAPTOBUTYRATE
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 97.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 1.01100 to 1.02100 @  20.00 °C.
Pounds per Gallon - (est).: 8.422 to  8.506
Refractive Index: 1.44800 to 1.45300 @  20.00 °C.
Boiling Point: 188.00 °C. @ 760.00 mm Hg
Acid Value: 2.00 max. KOH/g
Vapor Pressure: 0.567000 mm/Hg @ 25.00 °C. (est)
Flash Point: 157.00 °F. TCC ( 69.44 °C. )
logP (o/w): 1.726 (est)
Soluble in:
 alcohol
 water, 2642 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
 sulfurous  roasted  sweet  sour  
Odor Description:
at 0.10 % in dipropylene glycol. 
sulfurous roasted sweet sour
  
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Cosmetic Information:
None found
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Suppliers:
Axsyn
For experimental / research use only.
Butanoic acid,3-mercapto-, ethyl ester
BOC Sciences
For experimental / research use only.
3-mercaptoacetic ethyl butyrate
Parchem
ethyl 3-mercaptobutyrate
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
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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: flavor and fragrance agents
Recommendation for ethyl 3-mercaptobutyrate usage levels up to:
  0.0500 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 3.40 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 4.00 (μg/capita/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: 20
Click here to view publication 20
 average usual ppmaverage maximum ppm
baked goods: 0.500001.00000
beverages(nonalcoholic): 0.200000.40000
beverages(alcoholic): 0.200000.40000
breakfast cereal: --
cheese: --
chewing gum: 1.000002.00000
condiments / relishes: 0.200000.40000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.300000.60000
fruit ices: --
gelatins / puddings: 0.300000.60000
granulated sugar: --
gravies: 0.200000.40000
hard candy: 0.400000.80000
imitation dairy: 0.200000.40000
instant coffee / tea: 0.200000.40000
jams / jellies: --
meat products: --
milk products: 0.200000.40000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 0.300000.60000
soups: 0.200000.40000
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 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 74, Revision 1 (FGE.74Rev1): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08Rev1 (2009)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 74, Revision 2 (FGE.74Rev2): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08Rev3 (2011)
View page or View pdf
EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF)
View page or View pdf
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 9833996
National Institute of Allergy and Infectious Diseases: Data
 ethyl 3-sulfanylbutanoate
Chemidplus: 0156472945
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References:
 ethyl 3-sulfanylbutanoate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 9833996
Pubchem (sid): 135331100
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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 Everything Added to Food in the United States (EAFUS): View
HMDB (The Human Metabolome Database): HMDB32271
FooDB: FDB009396
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
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Potential Blenders and core components note
 
For Odor
balsamic
 valerian rhizome absoluteFL/FR
honey
 phenoxyacetic acidFL/FR
 
For Flavor
 
No flavor group found for these
 phenoxyacetic acidFL/FR
fruity
 valerian rhizome absoluteFL/FR
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 found in nature
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Synonyms:
 ethyl 3-mercaptobutanoate
(+/-)-ethyl 3-mercaptobutyrate
(±)ethyl 3-mercaptobutyrate
(±)-ethyl 3-mercaptobutyrate
 ethyl 3-sulfanylbutanoate
3-mercapto-butyric acid ethyl ester
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Articles:
 None found yet.
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