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

3-mercapto-3-methyl-1-butyl acetate
(3-methyl-3-sulfanylbutyl) acetate

Sponsors

Name:(3-methyl-3-sulfanylbutyl) acetate
CAS Number: 50746-09-3Picture of molecule3D/inchi
FDA UNII:8A69461ME8
Nikkaji Web:J1.401.622H
XlogP3-AA:1.40 (est)
Molecular Weight:162.25198000
Formula:C7 H14 O2 S
NMR Predictor:Predict (works with chrome or firefox)
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:1706 3-mercapto-3-methyl-1-butyl acetate
FEMA Number:4324 3-mercapto-3-methyl-1-butyl acetate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 3-MERCAPTO-3-METHYL-1-BUTYL ACETATE
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.99500 to 1.00500 @ 20.00 °C.
Pounds per Gallon - (est).: 8.289 to 8.372
Refractive Index:1.45200 to 1.46200 @ 20.00 °C.
Boiling Point: 69.00 °C. @ 6.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:0.202000 mm/Hg @ 25.00 °C. (est)
Flash Point: 172.00 °F. TCC ( 77.78 °C. )
logP (o/w): 2.009 (est)
Soluble in:
 alcohol
 water, slightly
 water, 937 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: fruity
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
fruity sulfurous sweet
Odor Description:at 0.10 % in propylene glycol. fruity sulfurous sweet
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Axsyn
For experimental / research use only.
1-Butanol,3-mercapto-3-methyl-, 1-acetate
BOC Sciences
For experimental / research use only.
3-Mercapto-3-methylbutyl Acetate 95%
Taytonn
3-Mercapto-3-methylbutyl Acetate
Odor: Fruity, Sulphurous, Sweet
Treatt
3-Mercapto-3-methylbutyl acetate
Kosher
 
Safety Information:
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
 
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-3-methyl-1-butyl acetate usage levels up to:
 not for fragrance use.
 
NOEL (No Observed Effect Level): 0.7 (mg/kg bw per day)
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: 23
 average usual ppmaverage maximum ppm
baked goods: 0.500003.00000
beverages(nonalcoholic): 0.200001.00000
beverages(alcoholic): 0.200001.00000
breakfast cereal: 0.200002.00000
cheese: 0.500002.00000
chewing gum: 0.200002.00000
condiments / relishes: 0.200001.00000
confectionery froastings: 0.200001.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.100001.00000
fruit ices: 0.100001.00000
gelatins / puddings: 0.200001.00000
granulated sugar: --
gravies: --
hard candy: 0.500002.00000
imitation dairy: 0.200001.00000
instant coffee / tea: 0.200001.00000
jams / jellies: 0.200001.00000
meat products: --
milk products: 0.100001.00000
nut products: 0.200001.00000
other grains: --
poultry: --
processed fruits: 0.100001.00000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 10.000001000.00000
snack foods: 0.200001.00000
soft candy: 0.200001.00000
soups: --
sugar substitutes: --
sweet sauces: 0.200001.00000
 
Safety References:
EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6420388
National Institute of Allergy and Infectious Diseases:Data
(3-methyl-3-sulfanylbutyl) acetate
Chemidplus:0050746093
 
References:
 (3-methyl-3-sulfanylbutyl) acetate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):6420388
Pubchem (sid):11081951
 
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):HMDB39227
FooDB:FDB018760
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
sulfurous
blackberry thiophenone
FL/FR
cocoa essence
FL/FR
3-
thiohexanol
FL/FR
For Flavor
No flavor group found for these
iso
amyl 3-methyl thiopropionate
FL
blackberry thiophenone
FL/FR
ethyl 2-methyl-2-(methyl thio) propionate
FL
S-
prenyl thioisobutyrate
FL
S-
prenyl thioisovalerate
FL
2-iso
propyl-4-methyl-3-thiazoline
FL
allyl thiohexanoate
FL
chocolate
chocolate
cocoa essence
FL/FR
citrus
3-
mercaptoheptyl acetate
FL
fruity
3-
mercaptohexyl hexanoate
FL
methionyl butyrate
FL
sulfurous
S-
ethyl thioacetate
FL
3-
thiohexanol
FL/FR
 
Potential Uses:
FLapple
FLcoffee
FLdurian
FLmango
FLpapaya
FLpineapple
FLtropical
 
Occurrence (nature, food, other):note
 coffee roasted coffee
Search PMC Picture
 passion fruit juice
Search Trop Picture
 wine
Search Picture
 
Synonyms:
 acetic acid 3-mercaptoisopentyl ester
 acetic acid, 3-mercapto-3-methylbutyl ester
1-butanol, 3-mercapto-3-methyl-, acetate
1-butanol,3-mercapto-3-methyl-, 1-acetate
3-mercapto-3-methyl butyl acetate
3-mercapto-3-methylbutyl acetate
3-methyl-3-sulfanyl butyl acetate
3-methyl-3-sulfanylbutyl acetate
(3-methyl-3-sulfanylbutyl) acetate
 

Articles:

PubMed:Emergence of novel functions in transcriptional regulators by regression to stem protein types.
PubMed:Effect of pH on the thermal stability of potent roasty odorants, 3-mercapto-3-methylbutyl esters, in coffee drink.
PubMed:Identification of odor-active 3-mercapto-3-methylbutyl acetate in volatile fraction of roasted coffee brew isolated by steam distillation under reduced pressure.
PubMed:Identification of cysteinylated aroma precursors of certain volatile thiols in passion fruit juice.
 
Notes:
Present in passion fruit volatiles
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