4-mercapto-3-methyl-2-butanol
2-butanol, 4-mercapto-3-methyl-
 
Notes:
Chemical Nomenclature provided by BARK Information Services.
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CAS Number: 33959-27-2Picture of molecule3D/inchi
FDA UNII: 39ZUV0K5ZO
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: Stereoisomeric composition to be specified. CASrn in Register does not specify stereoisomeric composition. Racemate (EFFA, 2012j).
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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JECFA Food Flavoring: 2084  4-mercapto-3-methyl-2-butanol
DG SANTE Food Flavourings: 12.302  2-butanol, 4-mercapto-3-methyl-
FEMA Number: 4698 4-mercapto-3-methyl-2-butanol
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):33959-27-2 ; 4-MERCAPTO-3-METHYL-2-BUTANOL
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Physical Properties:
Appearance: colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.96800 to 0.98000 @  25.00 °C.
Pounds per Gallon - (est).: 8.055 to  8.155
Refractive Index: 1.47200 @  20.00 °C.
Boiling Point: 190.10 °C. @ 760.00 mm Hg
Vapor Pressure: 0.150000 mmHg @ 25.00 °C. (est)
Flash Point: 156.00 °F. TCC ( 68.80 °C. ) (est)
logP (o/w): 1.117 (est)
Soluble in:
 alcohol
 water, 1.088e+004 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  onion  savory  meaty  fruity  
Odor Description:
at 0.10 % in propylene glycol. 
sulfurous onion savory meaty fruity
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
Parchem
4-mercapto-3-methyl-2-butanol
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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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: flavoring agents
Recommendation for 4-mercapto-3-methyl-2-butanol usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.061 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 69 (μg/person/day)
Threshold of Concern:540 (μg/person/day)
Structure Class: II
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: 25
Click here to view publication 25
 average usual ppmaverage maximum ppm
baked goods: 0.200000.50000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: 0.200000.50000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.200000.50000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 0.200000.50000
milk products: --
nut products: --
other grains: --
poultry: 0.200000.50000
processed fruits: --
processed vegetables: 0.200000.50000
reconstituted vegetables: --
seasonings / flavors: 0.200000.50000
snack foods: 0.200000.50000
soft candy: --
soups: 0.200000.50000
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): 0.200000.50000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.200000.50000
Confectionery (05.0): --
Chewing gum (05.0): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 0.400001.00000
Meat and meat products, including poultry and game (08.0): 0.400001.00000
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): 0.400001.00000
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): 0.400000.50000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): --
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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):
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
Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): 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 ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 13353282
National Institute of Allergy and Infectious Diseases: Data
 3-methyl-4-sulfanyl-butan-2-ol
Chemidplus: 0033959272
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References:
 3-methyl-4-sulfanyl-butan-2-ol
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 13353282
Pubchem (sid): 316964526
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Other Information:
(IUPAC): Atomic Weights of the Elements 2011 (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): Search
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
alliaceous
 dimethyl trisulfideFL/FR
2-methyl-3-,5 or 6-(furfuryl thio) pyrazineFL/FR
 dimethyl sulfideFL/FR
2-mercaptopropionic acidFL/FR
2-methyl 5-(methyl thio) furanFL/FR
 
For Flavor
 
No flavor group found for these
 allyl methyl trisulfideFL
 methyl dihydrofuran thiolFL
2-methyl-3-,5 or 6-(furfuryl thio) pyrazineFL/FR
1,9-nonane dithiolFL
alliaceous
 benzyl mercaptanFL
 dimethyl trisulfideFL/FR
garlic
 allyl methyl sulfideFL
 garlic oleoresinFL
meaty
3-mercapto-2-butanoneFL
2-mercaptopropionic acidFL/FR
bis(2-methyl-3-furyl) disulfideFL
 pyrazinyl ethane thiolFL
ortho-thiocresolFL
musty
2-methyl 5-(methyl thio) furanFL/FR
onion
 furfuryl isopropyl sulfideFL
 methionolFL
 methyl propyl trisulfideFL
sulfurous
 allyl sulfideFL
 dimethyl sulfideFL/FR
3-methyl-2-butane thiolFL
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
2-butanol, 4-mercapto-3-methyl-
4-mercapto-3-methylbutan-2-ol
3-methyl-4-sulfanyl-2-butanol
3-methyl-4-sulfanylbutan-2-ol
4-thio-3-methyl-2-butanol
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