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methyl 2-(methyl thio) butyrate
methyl 2-(methylthio) butyrate

Sponsors

Name:methyl 2-methylsulfanylbutanoate
CAS Number: 51534-66-8Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:255-649-0
FDA UNII:9SE19X9J2G
Nikkaji Web:J578.936B
Beilstein Number:1925141
MDL:MFCD00013393
XlogP3-AA:1.70 (est)
Molecular Weight:132.22584000
Formula:C6 H12 O S
NMR Predictor:Predict (works with chrome or firefox)
Name:methyl (2R)-2-methylsulfanylbutanoate
CAS Number: 51534-66-8 (R)Picture of molecule3D/inchi
XlogP3-AA:1.70 (est)
Molecular Weight:132.22584000
Formula:C6 H12 O S
NMR Predictor:Predict (works with chrome or firefox)
Name:methyl (2S)-2-methylsulfanylbutanoate
CAS Number: 51534-66-8 (S)Picture of molecule3D/inchi
XlogP3-AA:1.70 (est)
Molecular Weight:132.22584000
Formula:C6 H12 O 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
PubMed:Search
NCBI:Search
FEMA Number:3708 methyl 2-(methylthio) butyrate
FDA:No longer provide for the use of these seven synthetic flavoring substances
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 99.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.94400 to 0.95200 @ 25.00 °C.
Pounds per Gallon - (est).: 7.855 to 7.922
Refractive Index:1.45700 to 1.46300 @ 20.00 °C.
Boiling Point: 149.00 to 151.00 °C. @ 760.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:1.112000 mm/Hg @ 25.00 °C. (est)
Vapor Density:4.6 ( Air = 1 )
Flash Point: 91.00 °F. TCC ( 32.78 °C. )
logP (o/w): 1.701 (est)
Soluble in:
 alcohol
 water, 5239 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
sulfurous musty onion fruity tropical green
Odor Description:at 0.10 % in dipropylene glycol. sulfurous musty onion fruity tropical green
Flavor Type: sulfurous
">sulfurous savory eggy vegetable onion fruity tropical
Taste Description: sulfury savory eggy vegetable onion fruity tropical
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
Methyl 2-methylthiobutyrate
DeLong Chemicals America
Methyl 2-Methylthiobutyrate
Endeavour Specialty Chemicals
Methyl 2-(methylthio)butyrate 98% F&F
Speciality Chemical Product Groups
Robinson Brothers
Methyl 2-(methylthio)butyrate F&F
https://www.robinsonbrothers.uk/chemistry-competences
Santa Cruz Biotechnology
For experimental / research use only.
Methyl 2-(methylthio)butyrate
Sigma-Aldrich: Aldrich
For experimental / research use only.
Methyl 2-(methylthio)butyrate 98%
Synerzine
Methyl 2-(methylthio) Butyrate
Treatt
Methyl 2-methylthiobutyrate
Halal, Kosher
Odor: strong fruity, cheddar cheese
Flavor: fruity
Used in desserts and sugar confection at 0.5ppm, and in dairy soft confection and beverages at 0.33ppm.
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
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:
gavage-rat LD50 [sex: M,F] 2108 mg/kg
(Piccirillo & Lunchicki, 1982)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavoring agents
Recommendation for methyl 2-(methyl thio) butyrate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.097 (μg/capita/day)
Structure Class: II
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: 13
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): --
beverages(alcoholic): -0.50000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: -0.30000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.30000
fruit ices: --
gelatins / puddings: -0.50000
granulated sugar: --
gravies: --
hard candy: -0.50000
imitation dairy: -0.30000
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: -0.30000
soups: --
sugar substitutes: --
sweet sauces: --
 
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

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

EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :560572
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:3
methyl 2-methylsulfanylbutanoate
Chemidplus:0051534668
methyl (2R)-2-methylsulfanylbutanoate
methyl (2S)-2-methylsulfanylbutanoate
 
References:
 methyl 2-methylsulfanylbutanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):560572
Pubchem (sid):10368631
 methyl (2R)-2-methylsulfanylbutanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):6951722
Pubchem (sid):43559610
 methyl (2S)-2-methylsulfanylbutanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):6951721
Pubchem (sid):43559609
 
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
HMDB (The Human Metabolome Database):HMDB41306
FooDB:FDB021225
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
alliaceous
dibutyl sulfide
FL/FR
ferula assa-foetida gum oil
FL/FR
balsamic
iso
propyl cinnamate
FL/FR
caramellic
strawberry furanone acetate
FL/FR
chemical
propyl propionate
FL/FR
ethereal
iso
propyl formate
FL/FR
iso
valeraldehyde propylene glycol acetal
FL/FR
fatty
allyl octanoate
FL/FR
floral
para-
anisyl butyrate
FL/FR
citronellyl butyrate
FL/FR
black
currant bud concrete
FL/FR
alpha-
ionone
FL/FR
beta-
ocimene
FL/FR
phenethyl acetate
FL/FR
phenethyl butyrate
FL/FR
rhodinyl butyrate
FL/FR
rhodinyl isobutyrate
FL/FR
rose butanoate
FL/FR
styralyl isobutyrate
FL/FR
fruity
allyl cyclohexyl propionate
FL/FR
apple ketal
FL/FR
butyl isobutyrate
FL/FR
iso
butyl isobutyrate
FL/FR
neo
caspirene
FL/FR
citronellyl isobutyrate
FL/FR
cyclohexyl carboxylic acid
FL/FR
grape butyrate
FL/FR
heptyl butyrate
FL/FR
propyl hexanoate
FL/FR
green
ethyl (E,Z)-2,4-decadienoate
FL/FR
heptanal dimethyl acetal
FL/FR
(Z)-3-
hepten-1-yl acetate
FL/FR
(Z)-3-
hexen-1-yl isovalerate
FL/FR
hexyl hexanoate
FL/FR
1-
penten-3-ol
FL/FR
phenoxyethyl isobutyrate
FL/FR
herbal
barosma betulina leaf oil
FL/FR
(E)-6-
methyl-3-hepten-2-one
FL/FR
2-
pentyl acetate
FL/FR
viridiflorol
FL/FR
melon
(Z)-6-
nonen-1-yl acetate
FL/FR
nutty
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
roasted
2-
methyl-1-butanol
FL/FR
sulfurous
buchu mercaptan
FL/FR
lychee mercaptan acetate
FL/FR
mango thiol
FL/FR
(S)-1-
methoxy-3-heptane thiol
FL/FR
passiflora acetate
FL/FR
S-
tropical 2-thiobutyrate
FL/FR
4-
tropical oxathiane
FL/FR
tropical
ethyl (Z)-3-hexenoate
FL/FR
cis-
galbanum oxathiane
FL/FR
hexyl 2-methyl-3-pentenoate
FL/FR
3-
nonen-4-olide
FL/FR
passiflora edulis fruit extract
FL/FR
passiflora edulis fruit water
FL/FR
tropical 3-thiobutyrate
FL/FR
2-
tropical oxathiane
FL/FR
vegetable
1-
furfuryl pyrrole
FL/FR
waxy
nonyl acetate
FL/FR
yeasty
2-
octen-4-one
FL/FR
For Flavor
No flavor group found for these
neo
caspirene
FL/FR
S-(2,5-
dimethyl-3-furyl) ethane thioate
FL
ethyl (Z)-3-hexenoate
FL/FR
ethyl 2-(methyl thio) acetate
FL
(Z)-3-
hepten-1-yl acetate
FL/FR
methyl 2-(methyl thio) acetate
FL
2-
methyl-1-butanol
FL/FR
2-
methyl-2-thiazoline
FL
(E)-6-
methyl-3-hepten-2-one
FL/FR
3-
nonen-4-olide
FL/FR
S-
prenyl thioisobutyrate
FL
S-
prenyl thioisovalerate
FL
sorbyl propionate
FL
styralyl isobutyrate
FL/FR
S-
tropical 2-thiobutyrate
FL/FR
2-
tropical oxathiane
FL/FR
viridiflorol
FL/FR
allyl thiohexanoate
FL
alliaceous
alliaceous
1,3-
butane dithiol
FL
ferula assa-foetida gum oil
FL/FR
2-
methyl thioacetaldehyde
FL
anisic
para-
anisyl butyrate
FL/FR
balsamic
iso
propyl cinnamate
FL/FR
berry
(S)-1-
methoxy-3-heptane thiol
FL/FR
caramellic
strawberry furanone acetate
FL/FR
cheesy
methyl ketones
FL
creamy
triacetin
FL
dairy
2-
pentyl acetate
FL/FR
ethereal
4-
hexen-3-one
FL
fatty
allyl octanoate
FL/FR
floral
alpha-
ionone
FL/FR
rhodinyl butyrate
FL/FR
rhodinyl isobutyrate
FL/FR
fruity
allyl cyclohexyl propionate
FL/FR
apple ketal
FL/FR
iso
butyl isobutyrate
FL/FR
butyl isobutyrate
FL/FR
citronellyl butyrate
FL/FR
citronellyl isobutyrate
FL/FR
black
currant bud concrete
FL/FR
cyclohexyl carboxylic acid
FL/FR
hexyl 2-methyl-3-pentenoate
FL/FR
hexyl hexanoate
FL/FR
3-
mercaptohexyl hexanoate
FL
(Z)-3-
nonen-1-yl acetate
FL
passion fruit distillates
FL
phenethyl butyrate
FL/FR
iso
propyl formate
FL/FR
propyl hexanoate
FL/FR
rose butanoate
FL/FR
4-
tropical oxathiane
FL/FR
iso
valeraldehyde propylene glycol acetal
FL/FR
green
dibutyl sulfide
FL/FR
ethyl (E,Z)-2,4-decadienoate
FL/FR
cis-
galbanum oxathiane
FL/FR
grape butyrate
FL/FR
heptanal dimethyl acetal
FL/FR
heptyl butyrate
FL/FR
(Z)-3-
hexen-1-yl isovalerate
FL/FR
(Z)-6-
nonen-1-yl acetate
FL/FR
beta-
ocimene
FL/FR
1-
penten-3-ol
FL/FR
phenoxyethyl isobutyrate
FL/FR
herbal
barosma betulina leaf oil
FL/FR
buchu oil fractions
FL
honey
phenethyl acetate
FL/FR
juicy
lychee mercaptan acetate
FL/FR
meaty
pyrazinyl ethane thiol
FL
nutty
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
sulfurous
buchu mercaptan
FL/FR
S-
ethyl thioacetate
FL
mango thiol
FL/FR
methyl thiomethyl butyrate
FL
3-
methyl-2-butane thiol
FL
tropical 3-thiobutyrate
FL/FR
tropical
anacardium occidentale fruit puree
FL
3-
mercaptohexyl butyrate
FL
passiflora acetate
FL/FR
passiflora edulis fruit extract
FL/FR
passiflora edulis fruit water
FL/FR
propyl propionate
FL/FR
vegetable
1-
furfuryl pyrrole
FL/FR
2-
octen-4-one
FL/FR
waxy
nonyl acetate
FL/FR
 
Potential Uses:
FLdairy
FLgarlic
FLmango
FLmilk
FLonion
FLpineapple
 
Occurrence (nature, food, other):note
 beer
Search PMC Picture
 hop oil
Search Trop Picture
 
Synonyms:
 butanoic acid, 2-(methylthio)-, methyl ester
 methyl 2-(methylmercapto)butyrate
 methyl 2-(methylsulfanyl)butanoate
 methyl 2-(methylthio) butyrate
 methyl 2-(methylthio)butyrate
 methyl 2-methylsulfanylbutanoate
 methyl 2-methylthiobutyrate
 methyl thio 2-methyl butyrate
(methyl thio) 2-methyl butyrate
 methyl-2-methyl thiobutyrate
 methylthio 2-methyl butyrate
(methylthio) 2-methyl butyrate
2-(methylthio)butyric acid methyl ester
 
 
Notes:
Flavouring ingredient. Present in cheese
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