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

diisoamyl thiomalate
diisopentyl thiomalate

Supplier Sponsors

Name:bis(3-methylbutyl) 2-sulfanylbutanedioate
CAS Number: 68084-03-7Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:268-416-7
FDA UNII:R38N4Y43EC
Nikkaji Web:J289.023B
CoE Number:11454
XlogP3-AA:3.70 (est)
Molecular Weight:290.42302000
Formula:C14 H26 O4 S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Specifications (EFFA, 2004ak). Racemate (EFFA, 2010a).
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:1672 diisopentyl thiomalate
FLAVIS Number:12.108 (Old)
DG SANTE Food Flavourings:12.108 diisopentyl thiomalate
FEMA Number:4096 diisopentyl thiomalate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):68084-03-7 ; DIISOPENTYL THIOMALATE
 
Physical Properties:
Appearance:pale yellow clear liquid to solid (est)
Assay: 95.00 to 100.00
Additional Assay Information:racemate
Food Chemicals Codex Listed: No
Specific Gravity:1.01100 to 1.02100 @ 20.00 °C.
Pounds per Gallon - (est).: 8.422 to 8.506
Refractive Index:1.45600 to 1.46000 @ 20.00 °C.
Melting Point: 50.00 °C. @ 760.00 mm Hg
Boiling Point: 140.00 to 155.00 °C. @ 1.00 mm Hg
Boiling Point: 425.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.000010 mmHg @ 25.00 °C. (est)
Flash Point:> 200.00 °F. TCC ( > 93.33 °C. )
logP (o/w): 4.578 (est)
Soluble in:
 alcohol
 water, 4.789 mg/L @ 25 °C (est)
Insoluble in:
 water
Stability:
 stable in most media
 
Organoleptic Properties:
Odor Type: coffee
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
Substantivity:96 hour(s) at 100.00 %
fermented coffee yeasty bread rye bread
Odor Description:at 0.10 % in dipropylene glycol. fermented coffee yeast dark rye bread
Luebke, William tgsc, (1987)
Odor sample from: PFW Aroma Chemicals
Flavor Type: coffee
coffee bready yeasty fermented
Taste Description: coffee bready yeasty fermented
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
Diisoamyl Thiomalate
Parchem
diisoamyl thiomalate
Penta International
DIISOAMYL THIOMALATE
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 diisoamyl thiomalate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 160 (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: 22
 average usual ppmaverage maximum ppm
baked goods: 0.400002.00000
beverages(nonalcoholic): 0.200001.00000
beverages(alcoholic): 0.200001.00000
breakfast cereal: 0.200001.00000
cheese: 0.400002.00000
chewing gum: --
condiments / relishes: 0.200001.00000
confectionery froastings: 0.400002.00000
egg products: --
fats / oils: 0.200001.00000
fish products: 0.100000.40000
frozen dairy: 0.400002.00000
fruit ices: 0.400002.00000
gelatins / puddings: --
granulated sugar: --
gravies: 1.000005.00000
hard candy: --
imitation dairy: 0.400002.00000
instant coffee / tea: --
jams / jellies: --
meat products: 1.000002.00000
milk products: 0.400002.00000
nut products: --
other grains: 0.200001.00000
poultry: 1.000002.00000
processed fruits: 0.200002.00000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 1.000002.00000
snack foods: 1.000002.00000
soft candy: --
soups: 0.600002.00000
sugar substitutes: --
sweet sauces: 0.200001.00000
 
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): 0.400002.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.200001.00000
Edible ices, including sherbet and sorbet (03.0): 0.400002.00000
Processed fruit (04.1): 0.300001.50000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.400002.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.200001.00000
Bakery wares (07.0): 0.400002.00000
Meat and meat products, including poultry and game (08.0): 0.100000.40000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100000.40000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.200001.00000
Foodstuffs intended for particular nutritional uses (13.0): 0.400002.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.200001.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.400002.00000
Ready-to-eat savouries (15.0): 1.000005.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.200001.00000
 
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 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 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 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 Substance Registry Services (TSCA):68084-03-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :106530
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
bis(3-methylbutyl) 2-sulfanylbutanedioate
Chemidplus:0068084037
 
References:
 bis(3-methylbutyl) 2-sulfanylbutanedioate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):106530
Pubchem (sid):135063772
 
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 Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB32223
FooDB:FDB009296
ChemSpider:View
 
Potential Blenders and core components note
For Odor
alliaceous
methyl furfuryl disulfide
FL/FR
balsamic
2-
acetyl furan
FL/FR
cinnamyl alcohol
FL/FR
bready
coffee furanone
FL/FR
furfural
FL/FR
caramellic
coffee dione
FL/FR
cyclotene
FL/FR
fenugreek absolute
FL/FR
fenugreek oleoresin
FL/FR
maltol
FL/FR
iso
propenyl pyrazine
FL/FR
shoyu furanone
FL/FR
toffee furanone
FL/FR
chocolate
cocoa hexenal
FL/FR
2,6-
dimethyl pyrazine
FL/FR
2-
methyl butyraldehyde
FL/FR
2,4,5-
trimethyl thiazole
FL/FR
coffee
cichorium intybus root extract
FL/FR
cichorium intybus root solid extract
FL/FR
coffea arabica seed extract
FL/FR
roasted
coffea arabica seed extract
FL/FR
coffea arabica seed oil
FL/FR
coffee absolute
FL/FR
arabica
coffee bean butter
FL/FR
roasted arabica
coffee bean essence
FL/FR
roasted
coffee bean extract
FL/FR
roasted arabica
coffee bean oil
FL/FR
roasted arabica
coffee bean oil CO2 extract
FL/FR
coffee bean oil extract
FL/FR
coffee difuran
FL/FR
coffee resinoid
FL/FR
furfuryl mercaptan
FL/FR
1-
hydroxy-2-butanone
FL/FR
2-
methyl-3-,5 or 6-(furfuryl thio) pyrazine
FL/FR
earthy
nutty pyrazine
FL/FR
fermented
propyl nonanoate
FL/FR
floral
phenethyl butyrate
FL/FR
fruity
tropical thiazole
FL/FR
herbal
thymyl methyl ether
FL/FR
wormwood oil america
FL/FR
medicinal
2,6-
xylenol
FL/FR
minty
dextro-
carvone
FL/FR
musty
2-
acetyl pyrrole
FL/FR
menthofuran
FL/FR
nutty
3,5-
cocoa pyrazine
FL/FR
2,3-
dimethyl pyrazine
FL/FR
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
2-
ethyl pyrazine
FL/FR
2-
ethyl-4-methyl thiazole
FL/FR
filbert heptenone
FL/FR
filbert pyrazine
FL/FR
2,6-
lutidine
FL/FR
5-
methyl quinoxaline
FL/FR
2-
methyl thio-3,5 or 6-methyl pyrazine
FL/FR
2,3,5,6-
tetramethyl pyrazine
FL/FR
popcorn
2-
acetyl pyrazine
FL/FR
spicy
caraway seed oleoresin
FL/FR
sulfurous
benzothiazole
FL/FR
furfuryl thioacetate
FL/FR
S-
furfuryl thioformate
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
O-
methyl S-1-methoxyhexan-3-yl carbonothioate
FL/FR
vegetable
1-
furfuryl pyrrole
FL/FR
tetrahydrofurfuryl alcohol
FL/FR
yeasty
2-
octen-4-one
FL/FR
For Flavor
No flavor group found for these
2,5-
dimethyl-3-thiofuroyl furan
FL
2-
methyl-3-,5 or 6-(furfuryl thio) pyrazine
FL/FR
propyl nonanoate
FL/FR
absinthe
absinthe
absinthe flavor
FL
alliaceous
benzyl mercaptan
FL
dicyclohexyl disulfide
FL
tropical thiazole
FL/FR
bready
2-
propionyl thiazole
FL
brown
fenugreek oleoresin
FL/FR
furfural
FL/FR
1-
hydroxy-2-butanone
FL/FR
burnt
furfuryl alcohol
FL
1-(2-
furfuryl thio) propanone
FL
2-
methyl quinoxaline
FL
iso
propenyl pyrazine
FL/FR
2,6-
xylenol
FL/FR
caramellic
caramel furanone
FL
cyclotene
FL/FR
fenugreek absolute
FL/FR
maltol
FL/FR
shoyu furanone
FL/FR
toffee furanone
FL/FR
chocolate
mocha cream flavor
FL
cocoa
butyraldehyde
FL
cocoa hexenal
FL/FR
coffee
cappuccino flavor
FL
chicory flavor
FL
chicory root distillates
FL
chicory root essence
FL
roasted
chicory root oil
FL
chicory tincture
FL
cichorium intybus root extract
FL/FR
cichorium intybus root solid extract
FL/FR
roasted
coffea arabica seed extract
FL/FR
coffea arabica seed extract
FL/FR
coffea arabica seed oil
FL/FR
coffea canephora seed extract
FL
coffee absolute
FL/FR
arabica
coffee bean butter
FL/FR
roasted
coffee bean concentrate
FL
roasted robusta
coffee bean essence
FL
roasted arabica
coffee bean essence
FL/FR
roasted
coffee bean essence
FL
roasted
coffee bean extract
FL/FR
roasted robusta
coffee bean extract
FL
dried roasted
coffee bean extract
FL
roasted arabica
coffee bean oil CO2 extract
FL/FR
coffee bean oil extract
FL/FR
coffee creme brulee flavor
FL
coffee difuran
FL/FR
coffee dione
FL/FR
coffee distillates
FL
espresso
coffee distillates
FL
coffee enhancers
FL
espresso
coffee essence
FL
espresso
coffee extract
FL
irish
coffee flavor
FL
coffee flavor
FL
dark roast
coffee flavor
FL
espresso
coffee flavor
FL
coffee liqueur flavor
FL
coffee pyrazine
FL
coffee resinoid
FL/FR
coffee royale flavor
FL
difurfuryl ether
FL
2,4-
dimethyl thiazole
FL
2-
ethyl-4-methyl thiazole
FL/FR
furfuryl mercaptan
FL/FR
methyl furfuryl disulfide
FL/FR
methyl furfuryl mercaptopropionate
FL
2-
methyl-5-vinyl pyrazine
FL
2-iso
propyl pyrazine
FL
2-
thiophene thiol
FL
corn chip
2-
acetyl-2-thiazoline
FL
dairy
creme brulle coffee flavor
FL
earthy
difurfuryl sulfide
FL
fruity
furfuryl propionate
FL
phenethyl butyrate
FL/FR
fusel
2-
methyl butyraldehyde
FL/FR
green
cinnamyl alcohol
FL/FR
3,4-
dimethoxystyrene
FL
2-
methyl-5-isopropyl pyrazine
FL
herbal
wormwood oil america
FL/FR
meaty
benzothiazole
FL/FR
3-
mercapto-2-butanone
FL
2-
methyl 3-(methyl thio) furan
FL
metallic
2,5-
dihydroxy-1,4-dithiane
FL
minty
dextro-
carvone
FL/FR
mustard
furfuryl methyl ether
FL
musty
2-
ethoxythiazole
FL
menthofuran
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
thymyl methyl ether
FL/FR
nutty
2-
acetyl furan
FL/FR
2-
acetyl pyrrole
FL/FR
3,5-
cocoa pyrazine
FL/FR
3,5(6)-
cocoa pyrazine
FL
coffee furanone
FL/FR
2,6-
dimethyl pyrazine
FL/FR
2,3-
dimethyl pyrazine
FL/FR
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
2-
ethyl pyrazine
FL/FR
filbert heptenone
FL/FR
filbert pyrazine
FL/FR
2,6-
lutidine
FL/FR
5-
methyl quinoxaline
FL/FR
2-
methyl thio-3,5 or 6-methyl pyrazine
FL/FR
nutty pyrazine
FL/FR
nutty thiazole
FL
tetrahydrofurfuryl alcohol
FL/FR
2,3,5,6-
tetramethyl pyrazine
FL/FR
2,4,5-
trimethyl thiazole
FL/FR
onion
furfuryl isopropyl sulfide
FL
roasted
2-
acetyl pyrazine
FL/FR
roasted arabica
coffee bean oil
FL/FR
ethyl 3-(furfuryl thio) propionate
FL
furfuryl thioacetate
FL/FR
O-
methyl S-1-methoxyhexan-3-yl carbonothioate
FL/FR
spicy
caraway seed oleoresin
FL/FR
cinnamon hazelnut cappuccino flavor
FL
sulfurous
butyl mercaptan
FL
ethyl methyl sulfide
FL
S-
ethyl thioacetate
FL
S-
furfuryl thioformate
FL/FR
furfuryl thiopropionate
FL
3-
methyl-2-butane thiol
FL
2-
thienyl mercaptan
FL
vegetable
1-
furfuryl pyrrole
FL/FR
2-
octen-4-one
FL/FR
waxy
furfuryl octanoate
FL
 
Potential Uses:
FLbread rye bread
FLcoffee
FLyeast
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 butanedioic acid, 2-mercapto-, bis(3-methylbutyl) ester
 butanedioic acid, mercapto-, bis(3-methylbutyl) ester
 coffee thiomalate
 diisopentyl thiomalate
 mercaptobutane dioic acid bis(3-methyl butyl) ester
 mercaptobutanedioic acid bis(3-methylbutyl) ester
bis(3-methyl butyl) mercaptosuccinate
bis(3-methylbutyl) 2-sulfanylbutanedioate
bis(3-methylbutyl) 2-sulfanylsuccinate
bis(3-methylbutyl) mercaptosuccinate
 

Articles:

 None found yet.
 
Notes:
Used as a food additive [EAFUS]
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