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

ethyl 3-mercaptobutyrate
ethyl 3-sulfanylbutanoate

Sponsors

Name:ethyl 3-sulfanylbutanoate
CAS Number: 156472-94-5Picture of molecule3D/inchi
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
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
 
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
 
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
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
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
 
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: 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)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 348 (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: 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: --
 
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): 0.600002.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.040001.00000
Edible ices, including sherbet and sorbet (03.0): 0.500002.00000
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.200001.50000
Confectionery (05.0): 0.750002.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.620001.00000
Bakery wares (07.0): 0.800002.00000
Meat and meat products, including poultry and game (08.0): 0.730001.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100001.00000
Eggs and egg products (10.0): 0.080001.00000
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.450001.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.500001.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.100002.00000
Ready-to-eat savouries (15.0): 1.100005.00000
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 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
Scientific Opinion on Flavouring Group Evaluation 74, Revision 4 (FGE.74Rev4): Consideration of aliphatic sulphides and thiols evaluated by 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.08Rev5
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
 
References:
 ethyl 3-sulfanylbutanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):9833996
Pubchem (sid):135331100
 
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
 
Potential Blenders and core components note
For Odor
balsamic
valerian rhizome absolute
FL/FR
coffee
coffee difuran
FL/FR
furfuryl mercaptan
FL/FR
honey
phenoxyacetic acid
FL/FR
sulfurous
cocoa essence
FL/FR
furfuryl thioacetate
FL/FR
For Flavor
No flavor group found for these
1,2-
butane dithiol
FL
(Z+E)-2,5-
dimethyl-3-tetrahydrofuran thiol
FL
(Z+E)-2,5-
dimethyl-3-thioacetoxytetrahydrofuran
FL
methyl dihydrofuran thiol
FL
methyl methane thiosulfonate
FL
phenoxyacetic acid
FL/FR
alliaceous
alliaceous
1,3-
butane dithiol
FL
chocolate
cocoa essence
FL/FR
coffee
coffee difuran
FL/FR
furfuryl mercaptan
FL/FR
methyl furfuryl thiol
FL
fruity
tamarindus indica extract
FL
valerian rhizome absolute
FL/FR
meaty
(R,S)-2-
mercapto-3-butanol
FL
bis(2-
methyl-3-furyl) disulfide
FL
S-(2-
methyl-3-furyl) ethane thioate
FL
2-
methyl-3-thioacetoxytetrahydrofuran
FL
phenolic
2-
ethyl benzene thiol
FL
roasted
furfuryl thioacetate
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
 ethyl 3-mercaptobutanoate
(+/-)-ethyl 3-mercaptobutyrate
(±)ethyl 3-mercaptobutyrate
(±)-ethyl 3-mercaptobutyrate
 ethyl 3-sulfanylbutanoate
3-mercapto-butyric acid ethyl ester
 

Articles:

 None found yet.
 
Notes:
Used as a food additive [EAFUS]
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