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

alpha-benzylidene methional
2-(methylthiomethyl)-3-phenylpropenal

Sponsors

Name:(E)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal
CAS Number: 65887-08-3Picture of molecule3D/inchi
% from:87.00%
FDA UNII:XF4D8W6PRJ
Nikkaji Web:J1.539.985F
MDL:MFCD01736617
XlogP3-AA:2.30 (est)
Molecular Weight:192.28084000
Formula:C11 H12 O S
NMR Predictor:Predict (works with chrome or firefox)
Name:(Z)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal
CAS Number: 1374790-21-2Picture of molecule3D/inchi
% from:13.00%
FDA UNII:KRO00NB0OL
XlogP3-AA:2.30 (est)
Molecular Weight:192.28084000
Formula:C11 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
JECFA Food Flavoring:505 2-(methylthiomethyl)-3-phenylpropenal
FLAVIS Number:12.087 (Old)
DG SANTE Food Flavourings:12.087 2-(methylthiomethyl)-3-phenylpropenal
FEMA Number:3717 2-(methylthiomethyl)-3-phenylpropenal
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 2-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL
 
Physical Properties:
Appearance:yellow clear viscous liquid (est)
Assay: 98.00 to 100.00 sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity:1.08000 to 1.08500 @ 25.00 °C.
Pounds per Gallon - (est).: 8.987 to 9.028
Refractive Index:1.62200 to 1.63200 @ 20.00 °C.
Boiling Point: 87.00 °C. @ 13.00 mm Hg
Boiling Point: 151.00 °C. @ 3.80 mm Hg
Flash Point: 372.00 °F. TCC ( 188.80 °C. ) (est)
logP (o/w): 3.391 (est)
Soluble in:
 alcohol
 fats
 water, 385.7 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: green
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
green weedy broccoli bean green bean
Odor Description:at 0.10 % in dipropylene glycol. green weedy broccoli green bean
vegetable sauerkraut kimchi cabbage onion green onion
Odor Description:at 1.00 %. vegetative sauerkraut, kimchi, cabbage, soy beans, green onion nuances
Mosciano, Gerard, (2009)
Flavor Type: vegetable
vegetable sauerkraut kimchi cabbage onion green onion
Taste Description: at 1.00 ppm. Vegetative sauerkraut, kimchi, cabbage, soy beans, green onion nuances
Mosciano, Gerard, (2009)
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
2-(Methylthiomethyl)-3-phenylpropenal
DeLong Chemicals America
2-(Methylthiomethyl)-3-phenylpropenal, Kosher
Parchem
alpha-benzylidene methional
Penta International
2-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL, Kosher
 
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 alpha-benzylidene methional usage levels up to:
 not for fragrance use.
 
NOEL (No Observed Effect Level): 1.4 (mg/kg bw per day)
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): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -1.00000
hard candy: --
imitation dairy: -0.50000
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: -1.00000
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: -0.50000
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -1.00000
sugar substitutes: --
sweet sauces: --
 
Safety References:
EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :16204499
National Institute of Allergy and Infectious Diseases:Data
(E)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal
Chemidplus:0065887083
(Z)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal
Chemidplus:1374790212
 
References:
 (E)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):16204499
Pubchem (sid):135267706
 (Z)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):20381858
Pubchem (sid):163643366
 
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):HMDB37166
FooDB:FDB016162
ChemSpider:View
FAO:2-(Methylthiomethyl)-3-phenylpropenal
 
Potential Blenders and core components note
For Odor
aldehydic
green hexanal
FL/FR
balsamic
spruce needle absolute
FL/FR
earthy
scotch
pine needle oil
FL/FR
scotch
pine needle oil estonia
FL/FR
scotch
pine needle oil yugoslavia
FL/FR
ethereal
ethyl acetate
FL/FR
fatty
5-
methyl-5-hexen-2-one
FL/FR
floral
cassie absolute
FL/FR
geranium oil africa
FL/FR
styralyl propionate
FL/FR
fruity
2-
nonanone
FL/FR
green
nerol oxide
FL/FR
3,5,5-
trimethyl hexanol
FL/FR
For Flavor
No flavor group found for these
2-
heptane thiol
FL
methyl butyl sulfide
FL
scotch
pine needle oil
FL/FR
scotch
pine needle oil estonia
FL/FR
scotch
pine needle oil yugoslavia
FL/FR
alliaceous
alliaceous
2-
methyl thioacetaldehyde
FL
balsamic
spruce needle absolute
FL/FR
cheesy
2-
nonanone
FL/FR
citrus
styralyl propionate
FL/FR
ethereal
ethyl acetate
FL/FR
5-
methyl-5-hexen-2-one
FL/FR
floral
geranium oil africa
FL/FR
green
nerol oxide
FL/FR
3,5,5-
trimethyl hexanol
FL/FR
herbal
green hexanal
FL/FR
spicy
cassie absolute
FL/FR
sulfurous
methyl 2-methyl-3-furyl disulfide
FL
2-
methyl thiophene
FL
 
Potential Uses:
FLbroccoli
FLgreen
FLherbal
 wet fields
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
(Z,E)-2-(methyl thio) methyl-3-phenyl-2-propen-1-al
2-(methyl thio) methyl-3-phenyl-2-propen-1-al
cis,trans-2-(methyl thio) methyl-3-phenyl-2-propen-1-al
(Z,E)-2-((methyl thio)methyl)-3-phenyl-2-propen-1-al
2-((methyl thio)methyl)-3-phenyl-2-propen-1-al
cis,trans-2-((methyl thio)methyl)-3-phenyl-2-propen-1-al
(Z,E)-2-methyl thiomethyl-3-phenyl-2-propen-1-al
cis,trans-2-methyl thiomethyl-3-phenyl-2-propen-1-al
2-(methyl thiomethyl)-3-phenyl propen-1-al
2-(methyl thiomethyl)-3-phenyl propenal
(Z,E)-2-(methyl thiomethyl)-3-phenyl-2-propen-1-al
cis,trans-2-(methyl thiomethyl)-3-phenyl-2-propen-1-al
(E)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal
2-(methylthiomethyl)-3-phenylpropenal
 
 
Notes:
Flavouring ingredient
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