3-mercapto-3-methyl butyl formate
3-mercapto-3-methylbutyl formate
 
Notes:
Present in coffee volatiles. Flavouring agent
  • BOC Sciences
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      50746-10-6 3-Mercapto-3-methyl-1-butyl formate 95%
       
  • Charkit Chemical
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      about: Since 1982, Charkit has been committed to expanding the markets we serve as our roster of products and services continues to grow with us. Our substantial portfolio of personal care ingredients now include a wide array of luxury and exotic components to compliment the key products we have always offered. We have expanded our offerings to the nutraceutical, industrial, and resin markets with a growing roster of versatile and unique ingredients. We continue to lead the way in our traditional markets such as Metal and Water Treatment, Imaging, Flavor & Fragrance, Aroma and Food. Our Pharmaceutical offerings continue to expand, still anchored by the Boronic Derivatives that meet the demands of Suzuki coupling reactions. Please contact us to learn how we can help you reach your goals.
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      Product(s):
      MERCAPTO-3-METHYLBUTYLFORMATE, 3- FEMA 3855
      MERCAPTO-3-METHYLBUTYLFORMATE, 3- 1% IN TRIACETIN M01005
       
  • Endeavour Specialty Chemicals
    • Endeavour Specialty Chemicals Ltd
      Expertise in high impact aroma chemicals
      Endeavour Speciality Chemicals offers high-impact aroma chemicals, at small to medium scale.
      Speciality Chemical has more than 25 years experience of manufacturing high-impact aroma chemicals. With our core expertise in sulfur and heterocyclic chemistries, Endeavours products have applications in a range of industry sectors including flavours and fragrances, pharmaceutical research and material sciences. Endeavour also offer custom synthesis and contract manufacturing services at their UK manufacturing site.
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      TH0160 3-Mercapto-3-methyl-1-butyl-1-formate 98% F&F
       
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      Product(s):
      13-15670 3-MERCAPTO-3-METHYLBUTYL FORMATE
       
  • Robinson Brothers
  • Taytonn ASCC
    • Taytonn ASCC Pte Ltd
      Supplying Asia Pacific
      We fully understand the demands of the F&F industry and we endeavour to supply quality products, with ready availability and a personalised service.
      Since 2001 TAYTONN has been distributing key ingredients to the Fragrance and Flavor industry in Asia. We work closely with customers, principals and vendors. Together we forecast demand and match it with supply of aroma chemicals, essential oils and natural isolates & extracts. Sourced from around the world, our F&F ingredient inventory in Singapore is ready to ship to any location in Asia and beyond. Time and again, we help our principals introduce new discoveries to the F&F market - stimulating creativity and bringing value added proposition to our customers.
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      3-Mercapto-3-methylbutyl Formate
       
  • R C Treatt & Co Ltd
    • R C Treatt and Co Ltd
      Innovative ingredient solutions
      World-leading innovative ingredient solutions provider for the flavour, fragrance and FMCG industries.
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      Product(s):
      3-Mercapto-3-methylbutyl formate Kosher

      Used in currant, blackcurrant, buchu and tropical flavours; also used in coffee and savoury flavours. 3-Mercapto-3-methylbutyl formate (and 3-Mercapto-3-methylbutyl acetate) is considered an important ingredient in highly roasted coffee at 0.1ppm.
       
       
Synonyms   Articles   Notes   Search
CAS Number: 50746-10-6Picture of molecule3D/inchi
FDA UNII: 52GQ058752
Nikkaji Web: J631.674C
MDL: MFCD08457872
XlogP3-AA: 1.40 (est)
Molecular Weight: 148.22504000
Formula: C6 H12 O2 S
NMR Predictor: Predict (works with chrome, Edge 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
PubMed: Search
NCBI: Search
JECFA Food Flavoring: 549  3-mercapto-3-methylbutyl formate
DG SANTE Food Flavourings: 12.138  3-mercapto-3-methylbutyl formate
FEMA Number: 3855 3-mercapto-3-methylbutyl formate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):50746-10-6 ; 3-MERCAPTO-3-METHYLBUTYL FORMATE
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 1.03000 @  25.00 °C.
Refractive Index: 1.46200 to 1.47200 @  20.00 °C.
Boiling Point: 181.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.419000 mmHg @ 25.00 °C. (est)
Flash Point: 149.00 °F. TCC ( 65.00 °C. )
logP (o/w): 1.629 (est)
Soluble in:
 acetone
 alcohol
 water
 water, 3177 mg/L @ 25 °C (est)
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Organoleptic Properties:
 
Odor Type: sulfurous
 
 sulfurous  catty  caramellic  onion  coffee roasted coffee  meaty roasted meaty  tropical  
Odor Description:
at 0.10 % in dipropylene glycol. 
sulfurous catty caramelised onion; roast coffee, roast meat, with a tropical nuance on dilution
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
3-Mercapto-3-methyl-1-butyl formate 95%
Charkit Chemical
MERCAPTO-3-METHYLBUTYLFORMATE, 3- 1% IN TRIACETIN M01005
Charkit Chemical
MERCAPTO-3-METHYLBUTYLFORMATE, 3- FEMA 3855
DeLong Chemicals America
(3-Methyl-3-sulfanylbutyl) formate
Endeavour Specialty Chemicals
3-Mercapto-3-methyl-1-butyl-1-formate 98% F&F
Speciality Chemical Product Groups
Penta International
3-MERCAPTO-3-METHYLBUTYL FORMATE
R C Treatt & Co Ltd
3-Mercapto-3-methylbutyl formate
Kosher
Odor: Sulphurous, catty, caramelised onion; roast coffee, roast meat, with a tropical nuance on dilution
Robinson Brothers
3-Mercapto-3-methyl-1-butyl-1-formate F&F
https://www.robinsonbrothers.uk/chemistry-competences
Sigma-Aldrich
For experimental / research use only.
3-Mercapto-3-methylbutyl formate
analytical reference material
Taytonn ASCC
3-Mercapto-3-methylbutyl Formate
Odor: Roast, Herbal/ Herbaceous, Fruity, Sweaty
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Safety Information:
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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
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Safety in Use Information:
Category: flavoring agents
Recommendation for 3-mercapto-3-methyl butyl formate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.12 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.10 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 15 (μg/person/day)
Threshold of Concern:90 (μg/person/day)
Structure Class: III
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: 18
Click here to view publication 18
 average usual ppmaverage maximum ppm
baked goods: 0.000105.00000
beverages(nonalcoholic): 0.000015.00000
beverages(alcoholic): 0.000100.08000
breakfast cereal: 0.020005.00000
cheese: --
chewing gum: 0.000100.10000
condiments / relishes: --
confectionery froastings: 0.000100.04000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.030005.00000
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.100005.00000
hard candy: 0.000100.10000
imitation dairy: --
instant coffee / tea: 0.000100.04000
jams / jellies: --
meat products: 0.100005.00000
milk products: 0.000105.00000
nut products: 0.000100.00100
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 100.000001000.00000
snack foods: --
soft candy: 0.000105.00000
soups: 0.100005.00000
sugar substitutes: --
sweet sauces: 0.100005.00000
 
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): 0.030001.00000
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): 0.000100.00100
Confectionery (05.0): 0.000101.00000
Chewing gum (05.0): 0.001000.10000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.020001.00000
Bakery wares (07.0): 0.000101.00000
Meat and meat products, including poultry and game (08.0): 0.100001.00000
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): 0.000011.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.000010.08000
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): --
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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):
Flavouring Group Evaluation 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20
View page or View pdf
Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): 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
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 8, Revision 3 (FGE.08Rev3): 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 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 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
Statement on List of Representative Substances for Testing. The current Statement lays down a list of substances in sub-groups with representative substances for which additional data are required prior to their evaluation through the Procedure (Regulation (EC) No 1565/2000).
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
Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5
View page or View pdf
EPI System: View
AIDS Citations: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 526487
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 (3-methyl-3-sulfanylbutyl) formate
Chemidplus: 0050746106
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References:
 (3-methyl-3-sulfanylbutyl) formate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 526487
Pubchem (sid): 135212199
Flavornet: 50746-10-6
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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): HMDB36193
FooDB: FDB015048
Export Tariff Code: 2930.90.9999
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
FAO: 3-Mercapto-3-methylbutyl formate
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Potential Blenders and core components note
 
For Odor
acidic
2-methyl-2-pentenoic acidFL/FR
cheesy
isovaleric acidFL/FR
 valeric acidFL/FR
floral
 neryl isovalerateFL/FR
 phenethyl hexanoateFL/FR
fruity
 propyl butyrateFL/FR
 hexanal (aldehyde C-6)FL/FR
 thiogeraniolFL/FR
spicy
 cumin seed oilFL/FR
(±)-1,2,5,6-tetrahydrocuminic acidFL/FR
sulfurous
4-methoxy-2-methyl butane thiolFL/FR
waxy
2-methyl heptanoic acidFL/FR
 
For Flavor
 
No flavor group found for these
(Z)-3-hexenoic acidFL
(±)-1,2,5,6-tetrahydrocuminic acidFL/FR
acidic
 valeric acidFL/FR
cheesy
isovaleric acidFL/FR
earthy
 difurfuryl sulfideFL
fruity
 ethyl 3-oxohexanoateFL
 neryl isovalerateFL/FR
 propyl butyrateFL/FR
green
 hexanal (aldehyde C-6)FL/FR
 thiogeraniolFL/FR
herbal
 buchu oil fractionsFL
sour
3-methyl valeric acidFL
2-methyl-2-pentenoic acidFL/FR
spicy
 cumin seed oilFL/FR
sulfurous
 furfuryl thiopropionateFL
4-methoxy-2-methyl butane thiolFL/FR
waxy
2-methyl heptanoic acidFL/FR
 phenethyl hexanoateFL/FR
 
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Potential Uses:
 buchu leafFL
 coffeeFL
 currant black currantFL
 fruitFR
 fruit tropical fruitFL
 orangeFL
 tropicalFL
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Occurrence (nature, food, other): note
 beer
Search  PMC Picture
 coffee
Search  PMC Picture
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Synonyms:
1-butanol, 3-mercapto-3-methyl-, formate
 formic acid 3-mercaptoisopentyl ester
3-mercapto-3-methyl-1-butyl-1-formate
3-mercapto-3-methylbutyl formate
 mercaptomethyl butyl formate
 mercaptomethylbutyl formate
3-methyl-3-sulfanylbutyl formate
(3-methyl-3-sulfanylbutyl) formate
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Articles:
PubMed: Identification of aroma active compounds of cereal coffee brew and its roasted ingredients.
PubMed: Assessment of the aroma impact of major odor-active thiols in pan-roasted white sesame seeds by calculation of odor activity values.
PubMed: A major urinary protein of the domestic cat regulates the production of felinine, a putative pheromone precursor.
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: Investigation of the change in the flavor of a coffee drink during heat processing.
PubMed: Chemical interactions between odor-active thiols and melanoidins involved in the aroma staling of coffee beverages.
PubMed: Model studies on the influence of coffee melanoidins on flavor volatiles of coffee beverages.
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