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isobutyl-3-(methyl thio) butyrate
(+/-)-isobutyl 3-methylthiobutyrate

Supplier Sponsors

CAS Number: 127931-21-9Picture of molecule3D/inchi
FDA UNII:3JQI3X5245
XlogP3-AA:2.50 (est)
Molecular Weight:190.30586000
Formula:C9 H18 O2 S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
(R) or (S) enantiomer not specified by CASrn in Register. Racemate (EFFA, 2010a).
Category:flavor and fragrance 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:1677 (+/-)-isobutyl 3-methylthiobutyrate
FLAVIS Number:12.214 (Old)
DG SANTE Food Flavourings:12.214 isobutyl 3-(methylthio)butyrate
FEMA Number:4150 (+/-)-isobutyl 3-methylthiobutyrate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: (+/-)-ISOBUTYL 3-METHYLTHIOBUTYRATE
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.87500 to 0.88100 @ 25.00 °C.
Pounds per Gallon - (est).: 7.281 to 7.331
Refractive Index:1.45800 to 1.46400 @ 20.00 °C.
Boiling Point: 92.00 to 98.00 °C. @ 760.00 mm Hg (est)
Boiling Point: 224.00 °C. @ 760.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:0.026000 mm/Hg @ 25.00 °C. (est)
Flash Point: 190.00 °F. TCC ( 87.78 °C. )
logP (o/w): 2.568 (est)
Soluble in:
 alcohol
 water, 211.8 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
pungent dry strawberry sweet
Odor Description:at 0.10 % in propylene glycol. pungent dry strawberry sweet
Odor and/or flavor descriptions from others (if found).
Frutarom
ISOBUTYL 3-METHYLTHIOBUTYRATE
Odor Description:Dry, Strawberry, Sweet
Suggested Uses: Bakery, Dairy Products, Soft Fruits
Taytonn
IsoButyl 3-methylthiobutyrate
Odor Description:Dry, Fruity, Sweet
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
isoButyl 3-methylthiobutyrate
Charkit Chemical
ISOBUTYL 3-METHYLTHIOBUTYRATE 1NCI0640 FEMA 4150
Frutarom
ISOBUTYL 3-METHYLTHIOBUTYRATE
Odor: Dry, Strawberry, Sweet
Use: Suggested Uses: Bakery, Dairy Products, Soft Fruits
Penta International
(+/-)-ISOBUTYL-3-METHYLTHIO BUTYRATE FCC, Kosher
Taytonn
IsoButyl 3-methylthiobutyrate
Odor: Dry, Fruity, Sweet
 
Safety Information:
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
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: flavor and fragrance agents
Recommendation for isobutyl-3-(methyl thio) butyrate usage levels up to:
  0.5000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.12 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 160 (μg/person/day)
NOEL (No Observed Effect Level): 1.4 (mg/kg bw per 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: 22
 average usual ppmaverage maximum ppm
baked goods: 0.020002.00000
beverages(nonalcoholic): 0.020001.00000
beverages(alcoholic): 0.020001.00000
breakfast cereal: --
cheese: --
chewing gum: 0.020001.00000
condiments / relishes: --
confectionery froastings: 0.020001.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.020001.00000
fruit ices: 0.020001.00000
gelatins / puddings: 0.020001.00000
granulated sugar: --
gravies: --
hard candy: 0.020001.00000
imitation dairy: 0.020001.00000
instant coffee / tea: --
jams / jellies: 0.020001.00000
meat products: --
milk products: 0.020001.00000
nut products: --
other grains: --
poultry: --
processed fruits: 0.020001.00000
processed vegetables: 0.020001.00000
reconstituted vegetables: 0.020001.00000
seasonings / flavors: 0.020001.00000
snack foods: --
soft candy: 0.020001.00000
soups: --
sugar substitutes: 0.020001.00000
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): 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 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 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008)
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

Flavouring Group Evaluation 08 Rev2 (FGE.08 Rev2): 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 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 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 :54281757
National Institute of Allergy and Infectious Diseases:Data
isobutyl 3-methylsulfanylbutanoate
Chemidplus:0127931219
 
References:
 isobutyl 3-methylsulfanylbutanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):54281757
Pubchem (sid):135319507
 
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):HMDB32346
FooDB:FDB009642
ChemSpider:View
 
Potential Blenders and core components note
For Odor
acidic
2-
methyl-2-pentenoic acid
FL/FR
aldehydic
green hexanal
FL/FR
balsamic
1-
benzoyl acetone
FL/FR
methyl (E)-cinnamate
FL/FR
methyl cinnamate
FL/FR
iso
propyl cinnamate
FL/FR
buttery
acetyl butyryl
FL/FR
caramellic
ethyl maltol
FL/FR
maltyl isobutyrate
FL/FR
strawberry furanone
FL/FR
citrus
2,4-
dimethyl-3-cyclohexene-1-methanyl acetate
FR
dodecane nitrile
FR
grapefruit oil c.p. california
FL/FR
grapefruit oil CO2 extract (citrus paradisi macf. var. falvedo)
FL/FR
grapefruit oil terpeneless
FL/FR
2-
methyl decanal (aldehyde C-11 MOA)
FL/FR
bitter
orange peel oil
FL/FR
bitter
orange peel oil brazil
FL/FR
bitter
orange peel oil italy
FL/FR
valencene
FL/FR
floral
boronia butenal
FR
citronellyl benzoate
FL/FR
decanal / methyl anthranilate schiff's base
FR
floral undecenone
FR
heliotropyl acetate
FL/FR
(E)-beta-
ionone
FL/FR
iso
jasmone
FL/FR
muguet carbaldehyde
FR
nerolin fragarol
FL/FR
bitter
orangeflower water absolute
FL/FR
phenethyl butyrate
FL/FR
tuberose acetate
FR
fruity
acetyl methyl anthranilate
FL/FR
berry pentadienoate
FL/FR
alpha,alpha-
dimethyl benzyl isobutyrate
FL/FR
fruity ketal
FL/FR
hexyl isovalerate
FL/FR
leather propionate
FR
maltyl butyrate
FL/FR
methyl propionate
FL/FR
(E)-2-
methyl-2-pentenoic acid
FL/FR
neryl isobutyrate
FL/FR
3-
phenyl propyl isovalerate
FL/FR
phenyl propyl valerate
FL/FR
propyl heptanoate
FL/FR
strawberry glycidate 1 (aldehyde C-16 (so-called))
FL/FR
strawberry glycidate 2
FL/FR
(S)-
styralyl acetate
FL/FR
green
acetaldehyde methyl hexyl acetal
FR
iso
amyl formate
FL/FR
galbanum resinoid
FL/FR
geranic acid
FL/FR
hexanal dimethyl acetal
FL/FR
methyl cyclocitrone (IFF)
FR
2-
propenyl-para-cymene
FR
seaweed absolute (fucus vesiculosus et serratus)
FL/FR
herbal
acorn acetate
FR
clary sage oil france
FL/FR
dimethyl benzyl carbinyl formate
FL/FR
herbal carene
FR
linalyl octanoate
FL/FR
beta-
pinene
FL/FR
laevo-beta-
pinene
FL/FR
savin wood oil (juniperus phoenicea)
FL/FR
tea leaf absolute
FL/FR
minty
ethyl benzoate
FL/FR
musk
dehydro beta-linalool
FL/FR
musk dodecane
FR
musk methyl ketone
FR
musty
tetrahydrogeranyl acetone
FL/FR
orris
eugenyl formate
FL/FR
spicy
beta-
caryophyllene
FL/FR
caryophyllene
FL/FR
clove bud concrete
FR
cuminyl nitrile
FR
pepper tree berry oil
FL/FR
woody
beta-
caryophyllene alcohol acetate
FL/FR
dihydro-beta-ionone
FL/FR
para-
menth-3-en-1-ol
FL/FR
2-
methoxy-4-vinyl phenol
FL/FR
For Flavor
No flavor group found for these
1-
benzoyl acetone
FL/FR
beta-
caryophyllene alcohol acetate
FL/FR
citronellyl benzoate
FL/FR
dehydro beta-linalool
FL/FR
dimethyl benzyl carbinyl formate
FL/FR
elecampane root oil
FL
eugenyl formate
FL/FR
hexanal dimethyl acetal
FL/FR
para-
menth-3-en-1-ol
FL/FR
methyl (E)-cinnamate
FL/FR
(E)-2-
methyl-2-pentenoic acid
FL/FR
3-
phenyl propyl isovalerate
FL/FR
phenyl propyl valerate
FL/FR
laevo-beta-
pinene
FL/FR
savin wood oil (juniperus phoenicea)
FL/FR
seaweed absolute (fucus vesiculosus et serratus)
FL/FR
(S)-
styralyl acetate
FL/FR
balsamic
balsamic
iso
propyl cinnamate
FL/FR
berry
maltyl butyrate
FL/FR
bitter
3,4-
dihydroxybenzaldehyde
FL
caramellic
ethyl maltol
FL/FR
strawberry furanone
FL/FR
citrus
grapefruit oil c.p. california
FL/FR
grapefruit oil CO2 extract (citrus paradisi macf. var. falvedo)
FL/FR
grapefruit oil terpeneless
FL/FR
2-
methyl decanal (aldehyde C-11 MOA)
FL/FR
bitter
orange peel oil
FL/FR
bitter
orange peel oil italy
FL/FR
tetrahydrogeranyl acetone
FL/FR
valencene
FL/FR
creamy
acetyl butyryl
FL/FR
floral
heliotropyl acetate
FL/FR
bitter
orangeflower water absolute
FL/FR
fruity
acetyl methyl anthranilate
FL/FR
berry pentadienoate
FL/FR
alpha,alpha-
dimethyl benzyl isobutyrate
FL/FR
fruity ketal
FL/FR
linalyl octanoate
FL/FR
methyl propionate
FL/FR
nerolin fragarol
FL/FR
neryl isobutyrate
FL/FR
bitter
orange peel oil brazil
FL/FR
phenethyl butyrate
FL/FR
strawberry glycidate 1 (aldehyde C-16 (so-called))
FL/FR
strawberry glycidate 2
FL/FR
green
iso
amyl formate
FL/FR
galbanum resinoid
FL/FR
geranic acid
FL/FR
hexyl isovalerate
FL/FR
iso
jasmone
FL/FR
herbal
clary sage oil france
FL/FR
green hexanal
FL/FR
jammy
maltyl isobutyrate
FL/FR
medicinal
ethyl benzoate
FL/FR
pine
beta-
pinene
FL/FR
smoky
2-
methoxy-4-vinyl phenol
FL/FR
sour
2-
methyl-2-pentenoic acid
FL/FR
spicy
caryophyllene
FL/FR
beta-
caryophyllene
FL/FR
methyl cinnamate
FL/FR
pepper tree berry oil
FL/FR
tea
tea leaf absolute
FL/FR
waxy
propyl heptanoate
FL/FR
woody
dihydro-beta-ionone
FL/FR
(E)-beta-
ionone
FL/FR
 
Potential Uses:
FLcheese
FLdairy
FRfruit
 fruit tropical fruit
FRgalbanum
FRstrawberry
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 butanoic acid, 3-(methylthio)-, 2-methylpropyl ester
(±)-isobutyl 3-(methyl thio) butyrate
(±)-isobutyl 3-(methylthio) butyrate
isobutyl 3-(methylthio)butyrate
isobutyl 3-methylsulfanylbutanoate
(+/-)-isobutyl 3-methylthiobutyrate
(±)-isobutyl 3-methylthiobutyrate
isobutyl 3-methylthiobutyrate
isobutyl-3-(methylthio) butyrate
(+/-)-isobutyl-3-methylthio butyrate FCC
2-methyl propyl 3-(methyl thio) butanoate
2-methyl propyl 3-(methyl thio) butyrate
3-(methyl thio) butanoic acid 2-methyl propyl ester
2-methylpropyl 3-(methylthio) butanoate
2-methylpropyl 3-(methylthio) butyrate
2-methylpropyl 3-(methylthio)butanoate
 

Articles:

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