alpha-benzylidene methional
2-(methylthiomethyl)-3-phenylpropenal
 
Notes:
Flavouring ingredient
  • BOC Sciences
    • BOC Sciences
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      Product(s):
      65887-08-3 2-(Methylthiomethyl)-3-phenylpropenal
       
  • DeLong Chemicals America
    • DeLong Chemicals America
      Custom Manufacturing
      Supplier of aroma chemicals, pharmaceutical and specialty chemical intermediates.
      DeLong Chemicals America, LLC is an extension of Shijiazhuang Lida Chemical Co, Ltd to North America, a leading supplier and manufacturer of aroma chemicals, serving the industries of food, tobacco and perfume, while also providing intermediates, custom synthesis and custom manufacturing for pharmaceutical and specialty chemical industries.
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      Product(s):
      9817 2-(Methylthiomethyl)-3-phenylpropenal, Kosher
       
  • Penta International
    • Penta International Corporation
      Chemistry innovation
      At Penta, our products and services help businesses do business better.
      For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes.
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      Product(s):
      13-70800 2-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL
       
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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)
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 (SATF):65887-08-3 ; 2-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL
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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
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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).
 
 
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Cosmetic Information:
None found
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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
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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
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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
Click here to view publication 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: --
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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
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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
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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): HMDB37166
FooDB: FDB016162
ChemSpider: View
FAO: 2-(Methylthiomethyl)-3-phenylpropenal
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Potential Blenders and core components note
 
For Odor
aldehydic
 green hexanalFL/FR
balsamic
 spruce needle absoluteFL/FR
earthy
scotch pine needle oilFL/FR
scotch pine needle oil estoniaFL/FR
scotch pine needle oil yugoslaviaFL/FR
ethereal
 ethyl acetateFL/FR
fatty
5-methyl-5-hexen-2-oneFL/FR
floral
 cassie absoluteFL/FR
 geranium oil africaFL/FR
 styralyl propionateFL/FR
fruity
2-nonanoneFL/FR
 strawberry furanone butyrateFL/FR
green
 nerol oxideFL/FR
3,5,5-trimethyl hexanolFL/FR
 
For Flavor
 
No flavor group found for these
2-heptane thiolFL
 methyl butyl sulfideFL
scotch pine needle oilFL/FR
scotch pine needle oil estoniaFL/FR
scotch pine needle oil yugoslaviaFL/FR
alliaceous
2-methyl thioacetaldehydeFL
balsamic
 spruce needle absoluteFL/FR
cheesy
2-nonanoneFL/FR
citrus
 styralyl propionateFL/FR
ethereal
 ethyl acetateFL/FR
5-methyl-5-hexen-2-oneFL/FR
floral
 geranium oil africaFL/FR
fruity
 strawberry furanone butyrateFL/FR
green
 nerol oxideFL/FR
3,5,5-trimethyl hexanolFL/FR
herbal
 green hexanalFL/FR
spicy
 cassie absoluteFL/FR
sulfurous
 methyl 2-methyl-3-furyl disulfideFL
2-methyl thiopheneFL
 
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Potential Uses:
 broccoliFL
 greenFL
 herbalFL
 wet fields 
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Occurrence (nature, food, other): note
 not found in nature
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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
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