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

2-(methyl thio) methyl-2-butenal
2-(methylthio)methyl-2-butenal

Supplier Sponsors

Name:2-(methylsulfanylmethyl)but-2-enal
CAS Number: 40878-72-6Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:255-126-0
FDA UNII:L3MY5L63PW
CoE Number:11549
XlogP3-AA:1.00 (est)
Molecular Weight:130.20990000
Formula:C6 H10 O S
NMR Predictor:Predict (works with chrome or firefox)
Name:(E)-2-(methylsulfanylmethyl)but-2-enal
CAS Number: 40878-72-6 (E)Picture of molecule3D/inchi
Nikkaji Web:J294.777C
XlogP3-AA:1.00 (est)
Molecular Weight:130.20990000
Formula:C6 H10 O S
NMR Predictor:Predict (works with chrome or firefox)
Name:(Z)-2-(methylsulfanylmethyl)but-2-enal
CAS Number: 40878-72-6 (Z)Picture of molecule3D/inchi
FDA UNII:L3MY5L63PW
XlogP3-AA:1.00 (est)
Molecular Weight:130.20990000
Formula:C6 H10 O S
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
Substance from FGE.225
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:470 2-(methylthio)methyl-2-butenal
FLAVIS Number:12.079 (Old)
DG SANTE Food Flavourings:12.079 2-(methylthio)methyl-2-butenal
FEMA Number:3601 2-(methylthio)methyl-2-butenal
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 2-((METHYLTHIO)METHYL)-2-BUTENAL
 
Physical Properties:
Appearance:pale yellow clear liquid (est)
Assay: 99.00 to 100.00
Food Chemicals Codex Listed: No
Refractive Index:1.52300 to 1.53300 @ 20.00 °C.
Boiling Point: 77.00 °C. @ 5.00 mm Hg
Vapor Pressure:0.090000 mm/Hg @ 25.00 °C. (est)
Flash Point: 213.00 °F. TCC ( 100.56 °C. )
logP (o/w): 1.368 (est)
Soluble in:
 fats
 water, 8089 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
burnt sulfurous cooked cabbage onion cooked onion
Odor Description:at 0.10 % in propylene glycol. burnt matches cooked cabbage roasted onion
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
2-(Methylthio)methyl-2-butenal
DeLong Chemicals America
2-(Methylthio) methyl-2-butenal
Parchem
2-(methyl thio) methyl-2-butenal
 
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 2-(methyl thio) methyl-2-butenal usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.024 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.10 (μg/capita/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: 12
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -0.50000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: -1.00000
seasonings / flavors: --
snack foods: -1.00000
soft candy: --
soups: -0.50000
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):

Scientific Opinion on Flavouring Group Evaluation 201 Revision 2 (FGE.201Rev2): 2-alkylated, aliphatic, acyclic alpha,beta-unsaturated aldehydes and precursors, with or without additional double-bonds, from chemical subgroup 1.1.2 of FGE.19
View page or View pdf

EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :62912
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
2-(methylsulfanylmethyl)but-2-enal
Chemidplus:0040878726
(E)-2-(methylsulfanylmethyl)but-2-enal
(Z)-2-(methylsulfanylmethyl)but-2-enal
 
References:
 2-(methylsulfanylmethyl)but-2-enal
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:40878-72-6
Pubchem (cid):62912
Pubchem (sid):205098
 (E)-2-(methylsulfanylmethyl)but-2-enal
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:40878-72-6
Pubchem (cid):57501028
Pubchem (sid):43029156
 (Z)-2-(methylsulfanylmethyl)but-2-enal
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:40878-72-6
Pubchem (cid):6435925
Pubchem (sid):135020218
 
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):HMDB31370
FooDB:FDB003437
YMDB (Yeast Metabolome Database):YMDB01485
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:2-(Methylthio)methyl-2-butenal
 
Potential Blenders and core components note
For Odor
alliaceous
dimethyl trisulfide
FL/FR
dipropyl disulfide
FL/FR
ferula assa-foetida gum oil
FL/FR
methyl furfuryl disulfide
FL/FR
propyl mercaptan
FL/FR
cheesy
S-(
methyl thio) butyrate
FL/FR
citrus
grapefruit mercaptan
FL/FR
coffee
coffee difuran
FL/FR
meaty
meaty dithiane
FL/FR
roasted
2-
methyl-1-butanol
FL/FR
sulfurous
dimethyl disulfide
FL/FR
dimethyl sulfide
FL/FR
ferula assa-foetida absolute
FL/FR
methyl 3-(methyl thio) propionate
FL/FR
2-
methyl 5-(methyl thio) furan
FL/FR
methyl mercaptan
FL/FR
3-(
methyl thio) hexanol
FL/FR
onion oil
FL/FR
S-
tropical 2-thiobutyrate
FL/FR
For Flavor
No flavor group found for these
allyl methyl disulfide
FL
allyl methyl trisulfide
FL
allyl propyl disulfide
FL
allyl propyl sulfide
FL
allyl propyl trisulfide
FL
iso
amyl mercaptan
FL
diethyl trisulfide
FL
(Z+E)-2,5-
dimethyl-3-tetrahydrofuran thiol
FL
(Z+E)-2,5-
dimethyl-3-thioacetoxytetrahydrofuran
FL
dipropyl sulfide
FL
ethyl methyl trisulfide
FL
ethyl propyl disulfide
FL
ethyl propyl trisulfide
FL
heptyl mercaptan
FL
mercaptoacetaldehyde
FL
S-
methyl benzothioate
FL
4-(
methyl thio) butanol
FL
4-
methyl thiobutyl isothiocyanate
FL
5-
methyl thiopentyl isothiocyanate
FL
2-
methyl-1-butanol
FL/FR
2-
methyl-5-methoxythiazole
FL
propenyl propyl disulfide
FL
iso
propyl disulfide
FL
tetrahydrothiophene
FL
2,3,5-
trithiahexane
FL
S-
tropical 2-thiobutyrate
FL/FR
alliaceous
alliaceous
allyl disulfide
FL
allyl mercaptan
FL
allyl thiopropionate
FL
benzyl mercaptan
FL
1,3-
butane dithiol
FL
cyclopentyl mercaptan
FL
dicyclohexyl disulfide
FL
diethyl disulfide
FL
dimethyl trisulfide
FL/FR
dipropyl disulfide
FL/FR
dipropyl trisulfide
FL
ferula assa-foetida gum oil
FL/FR
leek oil
FL
3-
mercapto-2-methyl pentanol
FL
3-
mercapto-2-pentanone
FL
methyl 3-mercaptobutanoate
FL
2-
methyl thioacetaldehyde
FL
propyl mercaptan
FL/FR
cabbage
methyl 2-thiofuroate
FL
citrus
grapefruit mercaptan
FL/FR
coffee
coffee difuran
FL/FR
methyl furfuryl disulfide
FL/FR
corn chip
2-
acetyl-2-thiazoline
FL
eggy
iso
propyl mercaptan
FL
fruity
methionyl butyrate
FL
garlic
allyl methyl sulfide
FL
garlic oleoresin
FL
meaty
meaty dithiane
FL/FR
(R,S)-2-
mercapto-3-butanol
FL
bis(2-
methyl-3-furyl) disulfide
FL
pyrazinyl ethane thiol
FL
ortho-
thiocresol
FL
metallic
3-(
methyl thio) hexanol
FL/FR
musty
2-
methyl 5-(methyl thio) furan
FL/FR
S-(
methyl thio) butyrate
FL/FR
onion
methionol
FL
methyl propyl disulfide
FL
methyl propyl trisulfide
FL
propyl thioacetate
FL
roasted
ethyl 3-(furfuryl thio) propionate
FL
seafood
1,4-
dithiane
FL
sulfurous
allyl sulfide
FL
butyl mercaptan
FL
diallyl polysulfides
FL
diallyl tetrasulfide
FL
diallyl trisulfide
FL
dimethyl disulfide
FL/FR
dimethyl sulfide
FL/FR
ethyl methyl sulfide
FL
S-
ethyl thioacetate
FL
ferula assa-foetida absolute
FL/FR
furfuryl methyl sulfide
FL
furfuryl thiopropionate
FL
3-
mercapto-2-methyl pentanal
FL
methyl 2-(methyl thio) butyrate
FL
methyl 2-methyl-3-furyl disulfide
FL
methyl 4-(methyl thio) butyrate
FL
methyl benzyl disulfide
FL
methyl mercaptan
FL/FR
methyl thiomethyl butyrate
FL
2-
methyl thiophene
FL
onion oil
FL/FR
onion oleoresin
FL
vegetable
methyl 3-(methyl thio) propionate
FL/FR
 
Potential Uses:
FLonion
 
Occurrence (nature, food, other):note
 coffee roasted coffee
Search PMC Picture
 
Synonyms:
2-butenal, 2-[(methylthio)methyl]-
2-ethylidene methional
2-ethylidenemethional
2-(methyl mercapto) methyl-2-butenal
2-((methyl thio)methyl)-2-butenal
2-methyl thiomethyl-2-butenal
2-(methyl thiomethyl)-2-butenal
2-(methylmercapto)methyl-2-butenal
2-[(methylsulfanyl)methyl]but-2-enal
(E)-2-(methylsulfanylmethyl)but-2-enal
(Z)-2-(methylsulfanylmethyl)but-2-enal
2-(methylthio) methyl-2-butenal
2-(methylthio)methyl-2-butenal
2-((methylthio)methyl)-2-butenal
2-[(methylthio)methyl]-2-butenal
2-(methylthiomethyl)-2-butenal
 

Articles:

 None found yet.
 
Notes:
Flavour component of potato crisps and other snack foods, krill seasoning, roasted coffee and yeast extracts
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