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4-mercapto-3-methyl-2-butanol
2-butanol, 4-mercapto-3-methyl-

Supplier Sponsors

Name:3-methyl-4-sulfanyl-butan-2-ol
CAS Number: 33959-27-2Picture of molecule3D/inchi
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:
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
PubMed:Search
NCBI:Search
JECFA Food Flavoring:2084 4-mercapto-3-methyl-2-butanol
FLAVIS Number:12.302 (Old)
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: 4-MERCAPTO-3-METHYL-2-BUTANOL
 
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 mm/Hg @ 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
 
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).
 
Cosmetic Information:
None found
 
Suppliers:
Parchem
4-mercapto-3-methyl-2-butanol
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 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
 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): --
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): --
 
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
 
References:
 3-methyl-4-sulfanyl-butan-2-ol
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):13353282
Pubchem (sid):316964526
 
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):Search
ChemSpider:View
 
Potential Blenders and core components note
For Odor
alliaceous
dimethyl trisulfide
FL/FR
coffee
2-
methyl-3-,5 or 6-(furfuryl thio) pyrazine
FL/FR
sulfurous
dimethyl sulfide
FL/FR
2-
mercaptopropionic acid
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
For Flavor
No flavor group found for these
allyl methyl trisulfide
FL
methyl dihydrofuran thiol
FL
2-
methyl-3-,5 or 6-(furfuryl thio) pyrazine
FL/FR
1,9-
nonane dithiol
FL
alliaceous
alliaceous
benzyl mercaptan
FL
dimethyl trisulfide
FL/FR
garlic
allyl methyl sulfide
FL
garlic oleoresin
FL
meaty
3-
mercapto-2-butanone
FL
2-
mercaptopropionic acid
FL/FR
bis(2-
methyl-3-furyl) disulfide
FL
pyrazinyl ethane thiol
FL
ortho-
thiocresol
FL
musty
2-
methyl 5-(methyl thio) furan
FL/FR
onion
furfuryl isopropyl sulfide
FL
methionol
FL
methyl propyl trisulfide
FL
sulfurous
allyl sulfide
FL
dimethyl sulfide
FL/FR
3-
methyl-2-butane thiol
FL
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 not found in nature
 
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
 
 
Notes:
Chemical Nomenclature provided by BARK Information Services.
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