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methyl 3-mercaptobutanoate
methyl 3-sulfanylbutanoate

Supplier Sponsors

Name:methyl 3-sulfanylbutanoate
CAS Number: 54051-19-3Picture of molecule3D/inchi
FDA UNII:8ID1LZZ5ZR
Nikkaji Web:J1.621.807C
XlogP3-AA:0.80 (est)
Molecular Weight:134.19810000
Formula:C5 H10 O2 S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
(Flavour Industry, 2005h). Racemate (EFFA, 2010a).
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:1674 methyl 3-mercaptobutanoate
FLAVIS Number:12.290 (Old)
DG SANTE Food Flavourings:12.290 methyl 3-mercaptobutanoate
FEMA Number:4167 methyl 3-mercaptobutanoate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):54051-19-3 ; METHYL 3-MERCAPTOBUTANOATE
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 98.50 to 100.00
Additional Assay Information:racemate
Food Chemicals Codex Listed: No
Specific Gravity:1.05200 to 1.05800 @ 25.00 °C.
Pounds per Gallon - (est).: 8.754 to 8.804
Refractive Index:1.45100 to 1.46100 @ 20.00 °C.
Boiling Point: 172.00 °C. @ 760.00 mm Hg
Boiling Point: 75.00 °C. @ 16.00 mm Hg
Vapor Pressure:1.338000 mmHg @ 25.00 °C. (est)
Flash Point: 137.00 °F. TCC ( 58.33 °C. )
logP (o/w): 1.217 (est)
Soluble in:
 alcohol
 water, 7947 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Flavor Type: alliaceous
pungent alliaceous onion
Taste Description: pungent alliaceous onion
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
Methyl 3-mercaptobutanoate
Parchem
methyl 3-mercaptobutanoate
 
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 methyl 3-mercaptobutanoate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.01 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 320 (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: 22
Click here to view publication 22
 average usual ppmaverage maximum ppm
baked goods: 0.500001.00000
beverages(nonalcoholic): 0.200001.00000
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): --
Fats and oils, and fat emulsions (type water-in-oil) (02.0): --
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): --
Meat and meat products, including poultry and game (08.0): 1.000005.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 1.000005.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.500005.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): --
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 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 1 (FGE.91Rev1): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev3 (2011)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev5 (2012)
View page or View pdf

EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :9898836
National Institute of Allergy and Infectious Diseases:Data
methyl 3-sulfanylbutanoate
Chemidplus:0054051193
 
References:
 methyl 3-sulfanylbutanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):9898836
Pubchem (sid):135280250
 
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):HMDB32409
FooDB:FDB009845
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
alliaceous
dipropyl disulfide
FL/FR
ferula assa-foetida gum oil
FL/FR
propyl mercaptan
FL/FR
citrus
grapefruit mercaptan
FL/FR
roasted
2-
methyl-1-butanol
FL/FR
sulfurous
dimethyl sulfide
FL/FR
methyl 3-(methyl thio) propionate
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
3-(
methyl thio) hexanol
FL/FR
onion oil
FL/FR
For Flavor
No flavor group found for these
allyl methyl disulfide
FL
allyl methyl trisulfide
FL
allyl propyl sulfide
FL
iso
amyl mercaptan
FL
diethyl trisulfide
FL
(Z+E)-2,5-
dimethyl-3-tetrahydrofuran thiol
FL
ethyl propyl disulfide
FL
heptyl mercaptan
FL
2-
methyl-1-butanol
FL/FR
propenyl propyl disulfide
FL
2,3,5-
trithiahexane
FL
alliaceous
alliaceous
allyl disulfide
FL
chive extract
FL
cyclopentyl mercaptan
FL
dicyclohexyl disulfide
FL
dipropyl disulfide
FL/FR
dipropyl trisulfide
FL
ferula assa-foetida gum oil
FL/FR
3-
mercapto-2-methyl pentanol
FL
propyl mercaptan
FL/FR
citrus
grapefruit mercaptan
FL/FR
garlic
allyl methyl sulfide
FL
meaty
(R,S)-2-
mercapto-3-butanol
FL
metallic
3-(
methyl thio) hexanol
FL/FR
musty
2-
methyl 5-(methyl thio) furan
FL/FR
onion
methionol
FL
methyl propyl trisulfide
FL
propyl thioacetate
FL
roasted
ethyl 3-(furfuryl thio) propionate
FL
sulfurous
allyl sulfide
FL
butyl mercaptan
FL
diallyl tetrasulfide
FL
dimethyl sulfide
FL/FR
S-
ethyl thioacetate
FL
furfuryl thiopropionate
FL
methyl 2-methyl-3-furyl disulfide
FL
onion oil
FL/FR
vegetable
methyl 3-(methyl thio) propionate
FL/FR
 
Potential Uses:
FL/FRasafoetida
FLchive
FLdurian
FLgarlic
FLjackfruit
FLleek
FLonion
FLsavory
FLscallion
FLshallot
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
 butanoic acid, 3-mercapto-, methyl ester
3-mercaptobutanoic acid methyl ester
 methyl 3-sulfanylbutanoate
 

Articles:

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