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

3-mercapto-3-methyl butyl formate
3-mercapto-3-methylbutyl formate

Sponsors

Name:(3-methyl-3-sulfanylbutyl) formate
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 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:549 3-mercapto-3-methylbutyl formate
FLAVIS Number:12.138 (Old)
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: 3-MERCAPTO-3-METHYLBUTYL FORMATE
 
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 mm/Hg @ 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)
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
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).
 
Cosmetic Information:
None found
 
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
Frutarom
3-MERCAPTO-3-METHYLBUTYL FORMATE
Penta International
3-MERCAPTO-3-METHYLBUTYL FORMATE
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
3-Mercapto-3-methylbutyl Formate
Odor: Roast, Herbal/ Herbaceous, Fruity, Sweaty
Treatt
3-Mercapto-3-methylbutyl formate
Kosher
Odor: Sulphurous, catty, caramelised onion; roast coffee, roast meat, with a tropical nuance on dilution
 
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
 
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): ND (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.10 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): ND (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: 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
 
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

EPI System: View
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
 
References:
 (3-methyl-3-sulfanylbutyl) formate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):526487
Pubchem (sid):135212199
Flavornet:50746-10-6
 
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):HMDB36193
FooDB:FDB015048
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:3-Mercapto-3-methylbutyl formate
 
Potential Blenders and core components note
For Odor
acidic
2-
methyl-2-pentenoic acid
FL/FR
cheesy
valeric acid
FL/FR
iso
valeric acid
FL/FR
floral
neryl isovalerate
FL/FR
phenethyl hexanoate
FL/FR
fruity
propyl butyrate
FL/FR
green
hexanal (aldehyde C-6)
FL/FR
thiogeraniol
FL/FR
spicy
cumin seed oil
FL/FR
(±)-1,2,5,6-
tetrahydrocuminic acid
FL/FR
sulfurous
4-
methoxy-2-methyl butane thiol
FL/FR
waxy
2-
methyl heptanoic acid
FL/FR
For Flavor
No flavor group found for these
(Z)-3-
hexenoic acid
FL
(±)-1,2,5,6-
tetrahydrocuminic acid
FL/FR
acidic
acidic
valeric acid
FL/FR
cheesy
iso
valeric acid
FL/FR
earthy
difurfuryl sulfide
FL
fruity
ethyl 3-oxohexanoate
FL
neryl isovalerate
FL/FR
propyl butyrate
FL/FR
green
hexanal (aldehyde C-6)
FL/FR
herbal
buchu oil fractions
FL
minty
thiogeraniol
FL/FR
sour
3-
methyl valeric acid
FL
2-
methyl-2-pentenoic acid
FL/FR
spicy
cumin seed oil
FL/FR
sulfurous
furfuryl thiopropionate
FL
4-
methoxy-2-methyl butane thiol
FL/FR
waxy
2-
methyl heptanoic acid
FL/FR
phenethyl hexanoate
FL/FR
 
Potential Uses:
FLbuchu leaf
FLcoffee
FLcurrant black currant
 fruit
 fruit tropical fruit
FLorange
FLtropical
 
Occurrence (nature, food, other):note
 beer
Search PMC Picture
 coffee
Search PMC Picture
 
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
 

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.
 
Notes:
Present in coffee volatiles. Flavouring agent
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