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3-mercapto-2-methyl-1-butanol
erythro- and threo-3-mercapto-2-methylbutan-1-ol

Supplier Sponsors

Name:2-methyl-3-sulfanylbutan-1-ol
CAS Number: 227456-33-9Picture of molecule3D/inchi
FDA UNII:37ZRE7AMO5
Nikkaji Web:J2.438.079C
XlogP3-AA:1.10 (est)
Molecular Weight:120.21484000
Formula:C5 H12 O S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Racemate. According to JECFA: The racemate was used in the toxicological evaluation. Mixture of four diastereoisomers, each about 25 % (EFFA, 2014).
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:1289 erythro- and threo-3-mercapto-2-methylbutan-1-ol
FLAVIS Number:12.291 (Old)
DG SANTE Food Flavourings:12.291 3-mercapto-2-methyl-1-butanol
FEMA Number:3993 erythro- and threo-3-mercapto-2-methylbutan-1-ol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 3-MERCAPTO-2-METHYL-1-BUTANOL
 
Physical Properties:
Appearance:colorless to yellow clear liquid (est)
Assay: 98.00 to 100.00 sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity:1.00200 to 1.00800 @ 25.00 °C.
Pounds per Gallon - (est).: 8.338 to 8.388
Refractive Index:1.48200 to 1.49000 @ 20.00 °C.
Boiling Point: 96.00 to 98.00 °C. @ 20.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:0.150000 mm/Hg @ 25.00 °C. (est)
Flash Point: 127.00 °F. TCC ( 52.78 °C. )
logP (o/w): 1.117 (est)
Soluble in:
 alcohol
 water, slightly
 water, 1.088e+004 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
Odor Description:at 0.10 % in propylene glycol. sulfurous
Flavor Type: sulfurous
sulfurous onion brothy
Taste Description: strong onion-like, brothy
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Axsyn
For experimental / research use only.
1-Butanol, 3-mercapto-2-methyl-
M&U International
3-Mercapto-2-methyl-1-butanol
Parchem
3-mercapto-2-methyl-1-butanol
Penta International
3-MERCAPTO-2-METHYL-1-BUTANOL NATURAL, Kosher
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 3-mercapto-2-methyl-1-butanol usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.061 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 2.00 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 17 (μg/person/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: 0.100001.00000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: 0.100001.00000
confectionery froastings: --
egg products: --
fats / oils: 0.100000.50000
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 0.100002.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: 0.010000.10000
seasonings / flavors: --
snack foods: 0.100000.50000
soft candy: --
soups: 0.100001.00000
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): 0.100000.50000
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): 0.010000.10000
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): 0.100001.00000
Meat and meat products, including poultry and game (08.0): 0.100002.00000
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): 0.100001.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): --
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): 0.100001.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.100000.50000
 
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 :6430892
National Institute of Allergy and Infectious Diseases:Data
2-methyl-3-sulfanylbutan-1-ol
Chemidplus:0227456339
 
References:
 2-methyl-3-sulfanylbutan-1-ol
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):6430892
Pubchem (sid):125694175
 
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):HMDB32373
FooDB:FDB009790
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
sulfurous
ethyl methyl mercaptopropionate
FL/FR
For Flavor
alliaceous
3-
mercapto-2-pentanone
FL
sulfurous
allyl sulfide
FL
ethyl methyl mercaptopropionate
FL/FR
S-
ethyl thioacetate
FL
caramelized
onion oleoresin
FL
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 beer
Search PMC Picture
 
Synonyms:
 butan-1-ol, 3-mercapto-2-methyl-
1-butanol, 3-mercapto-2-methyl-
erythro- and threo-3-mercapto-2-methyl butan-1-ol
erythro- and threo-3-mercapto-2-methylbutan-1-ol
3-mercapto-2-methylbutanol
2-methyl-3-sulfanylbutan-1-ol
 
 
Notes:
Used as a food additive [EAFUS]
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