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cocoa propanal
2-methyl-2-(methyldithio)propanal

Supplier Sponsors

Name:2-methyl-2-methyldisulfanylpropanal
CAS Number: 67952-60-7Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:267-914-1
FDA UNII:3D5G4AZ6L5
Nikkaji Web:J317.289I
XlogP3-AA:1.00 (est)
Molecular Weight:150.26390000
Formula:C5 H10 O S2
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
JECFA Food Flavoring:580 2-methyl-2-(methyldithio)propanal
FLAVIS Number:12.168 (Old)
DG SANTE Food Flavourings:12.168 2-methyl-2-(methyldithio)propanal
FEMA Number:3866 2-methyl-2-(methyldithio)propanal
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 2-METHYL-2-(METHYLDITHIO)PROPANAL
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Melting Point: 80.00 to 83.00 °C. @ 760.00 mm Hg
Boiling Point: 46.00 °C. @ 1.00 mm Hg
Boiling Point: 184.00 to 185.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.744000 mm/Hg @ 25.00 °C. (est)
Flash Point: 162.00 °F. TCC ( 72.22 °C. )
logP (o/w): 2.234 (est)
Soluble in:
 alcohol
 oils
 water, very slightly
 water, 2443 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: chocolate
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
aromatic cocoa chocolate dark chocolate chocolate tobacco
Odor Description:at 0.10 % in propylene glycol. aromatic cocoa dark chocolate
Flavor Type: chocolate
cocoa chocolate dark chocolate chocolate
Taste Description: cocoa dark chocolate
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
2-(Methyldithio)-isobutyraldehyde
Penta International
2-METHYL-2-(METHYLDITHIO)PROPANAL NATURAL DILUTION, Kosher
Penta International
2-METHYL-2-(METHYLDITHIO)PROPANAL, Kosher
Vigon International
Methyl Dithio-2-Isobutyraldehyde
Odor: This chemical is characteristic of dark chocolate
 
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 cocoa propanal usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (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: 18
 average usual ppmaverage maximum ppm
baked goods: 0.100001.00000
beverages(nonalcoholic): 0.100000.50000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: 0.100000.20000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.100000.50000
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: 0.100000.20000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: 0.100001.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: 0.500005.00000
reconstituted vegetables: --
seasonings / flavors: 500.00000500.00000
snack foods: --
soft candy: 0.100000.50000
soups: 0.500005.00000
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

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

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 the safety and efficacy of aliphatic and aromatic mono- and di-thiols and mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups (chemical group 20) when used as flavourings for all animal species
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):67952-60-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :106217
National Institute of Allergy and Infectious Diseases:Data
2-methyl-2-methyldisulfanylpropanal
Chemidplus:0067952607
 
References:
 2-methyl-2-methyldisulfanylpropanal
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):106217
Pubchem (sid):135063517
Flavornet:67952-60-7
 
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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB38889
FooDB:FDB018351
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:2-Methyl-2-(methyldithio)propanal
 
Potential Blenders and core components note
For Odor
aldehydic
iso
valeraldehyde
FL/FR
anisic
methyl para-anisate
FL/FR
balsamic
2-
acetyl furan
FL/FR
amyl cinnamate
FL/FR
iso
amyl cinnamate
FL/FR
amyl phenyl acetate
FL/FR
butyl cinnamate
FL/FR
prenyl benzoate
FL/FR
caramellic
fenugreek oleoresin
FL/FR
iso
propenyl pyrazine
FL/FR
chocolate
iso
amyl phenyl acetate
FL/FR
iso
butyl phenyl acetate
FL/FR
chocolate pyrazine A
FL/FR
chocolate tincture
FL/FR
cocoa hexenal
FL/FR
cocoa oleoresin
FL/FR
cocoa pentenal
FL/FR
2,6-
dimethyl pyrazine
FL/FR
2,5-
dimethyl pyrazine
FL/FR
2-
methoxypyrazine
FL/FR
2-
methyl butyraldehyde
FL/FR
tetrahydrofurfuryl phenyl acetate
FL/FR
2,4,5-
trimethyl thiazole
FL/FR
vanillyl ethyl ether
FL/FR
cocoa
2-iso
butyl-3,5-(and 3,6)-dimethyl pyrazine
FL/FR
cocoa absolute
FL/FR
cocoa resinoid
FL/FR
coffee
coffee absolute
FL/FR
earthy
bean pyrazine
FL/FR
ethereal
iso
propyl formate
FL/FR
fermented
3-
methyl-1-pentanol
FL/FR
valeraldehyde
FL/FR
floral
alpha-
amyl cinnamyl acetate
FL/FR
amyl salicylate
FL/FR
ethyl phenyl acetate
FL/FR
green
butyl 2-methyl butyrate
FL/FR
phenyl acetaldehyde
FL/FR
herbal
gamma-
valerolactone
FL/FR
honey
butyl phenyl acetate
FL/FR
phenyl acetic acid
FL/FR
musty
cocoa butenal
FL/FR
hazelnut pyrazine
FL/FR
naphthyl
para-
methyl anisole
FL/FR
nutty
3,6-
cocoa pyrazine
FL/FR
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
(-)-(E,R)-
filbertone
FL/FR
2,6-
lutidine
FL/FR
2-
methyl pyrazine
FL/FR
2-
methyl-3-ethoxypyrazine
FL/FR
2,3,5,6-
tetramethyl pyrazine
FL/FR
2,3,5-
trimethyl pyrazine
FL/FR
vinyl sulfurol
FL/FR
popcorn
2-
acetyl pyrazine
FL/FR
roasted
fenugreek resinoid
FL/FR
sulfurous
cocoa essence
FL/FR
sweet
vanilla oleoresin bali
FL/FR
vanilla
ethyl vanillin isobutyrate
FL/FR
vanillin
FL/FR
vanillin propylene glycol acetal
FL/FR
vanillyl isobutyrate
FL/FR
vegetable
mesityl oxide
FL/FR
waxy
phenethyl octanoate
FL/FR
woody
cinnamyl tiglate
FL/FR
For Flavor
No flavor group found for these
amyl phenyl acetate
FL/FR
bean pyrazine
FL/FR
butyl 2-methyl butyrate
FL/FR
butyl cinnamate
FL/FR
2-iso
butyl-3,5-(and 3,6)-dimethyl pyrazine
FL/FR
2(4)-iso
butyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine
FL
chocolate pyrazine A
FL/FR
cinnamyl tiglate
FL/FR
4,5-
dimethyl-2-ethyl thiazole
FL
chocolate
fudge caramel flavor
FL
3(2)-
hydroxy-5-methyl-2(3)-hexanone
FL
2-
hydroxy-5-methyl-3-hexanone
FL
2-
methoxypyrazine
FL/FR
methyl para-anisate
FL/FR
2-
methyl-3-ethoxypyrazine
FL/FR
peanut dithiazine
FL
prenyl benzoate
FL/FR
2-iso
propyl-4-methyl-3-thiazoline
FL
pyrazines mixture
FL
tetrahydrofurfuryl phenyl acetate
FL/FR
paullinia cupana seed tincture
FL
aromatic
aromatic
amyl salicylate
FL/FR
balsamic
amyl cinnamate
FL/FR
bitter
cocoa pyrazines base (mixture of pyrazines)
FL
methyl ethoxypyrazine
FL
paullinia cupana seed extract
FL
brown
fenugreek oleoresin
FL/FR
burnt
iso
propenyl pyrazine
FL/FR
cabbage
methyl 2-thiofuroate
FL
caramellic
caramel fudge flavor
FL
fenugreek resinoid
FL/FR
chocolate
cherry chocolate fudge flavor
FL
chocolate
FL
chocolate almond fudge flavor
FL
chocolate banana nut flavor
FL
chocolate butter cream flavor
FL
chocolate caramel nut flavor
FL
chocolate chips
FL
chocolate coating
FL
chocolate cookies & cream flavor
FL
chocolate distillates
FL
chocolate essence
FL
chocolate europa flavor
FL
chocolate extract
FL
bavarian
chocolate flavor
FL
milk
chocolate flavor
FL
chocolate flavor
FL
german
chocolate flavor
FL
bittersweet
chocolate flavor
FL
bitter
chocolate flavor
FL
semi sweet
chocolate flavor
FL
hot
chocolate flavor
FL
mexican
chocolate flavor
FL
dark
chocolate flavor
FL
abuelita
chocolate flavor
FL
swiss
chocolate flavor
FL
dutch
chocolate flavor
FL
chocolate macadamia nut flavor
FL
chocolate marble flavor
FL
chocolate mousse flavor
FL
chocolate nibs
FL
chocolate raspberry creme flavor
FL
chocolate tincture
FL/FR
chocolate toffee almond flavor
FL
cocoa essence
FL/FR
cocoa oleoresin
FL/FR
cocoa powder distillates
FL
chocolate chip
cookie flavor
FL
creme de cocoa flavor
FL
mocha almond fudge flavor
FL
mocha cream flavor
FL
cocoa
iso
butyl phenyl acetate
FL/FR
butyraldehyde
FL
chocolate enhancers
FL
cocoa
FL
cocoa absolute
FL/FR
cocoa bean powder
FL
cocoa distillates
FL
cocoa flavor
FL
cocoa hexenal
FL/FR
cocoa liquor
FL
cocoa liquor distillates
FL
cocoa nib distillates
FL
cocoa resinoid
FL/FR
2-
methyl furan
FL
theobroma cacao nib extract
FL
coffee
coffee absolute
FL/FR
cookie
chocolate
cookie flavor
FL
earthy
alpha-
amyl cinnamyl acetate
FL/FR
tamarind distillates
FL
fatty
cocoa butter distillates
FL
floral
iso
amyl cinnamate
FL/FR
iso
amyl phenyl acetate
FL/FR
cocoa pentenal
FL/FR
phenyl acetic acid
FL/FR
fruity
phenethyl octanoate
FL/FR
iso
propyl formate
FL/FR
iso
valeraldehyde
FL/FR
fusel
2-
methyl butyraldehyde
FL/FR
green
cocoa butenal
FL/FR
2-
ethyl butyraldehyde
FL
honey
butyl phenyl acetate
FL/FR
ethyl phenyl acetate
FL/FR
phenyl acetaldehyde
FL/FR
meaty
3-
mercapto-2-butanone
FL
musty
2,5-
dimethyl pyrazine
FL/FR
hazelnut pyrazine
FL/FR
2,3,5-
trimethyl pyrazine
FL/FR
naphthyl
para-
methyl anisole
FL/FR
nutty
2-
acetyl furan
FL/FR
3,6-
cocoa pyrazine
FL/FR
3,5(6)-
cocoa pyrazine
FL
2,6-
dimethyl pyrazine
FL/FR
4,5-
dimethyl-2-ethyl-3-thiazoline
FL/FR
2,4-
dimethyl-5-vinyl thiazole
FL
(-)-(E,R)-
filbertone
FL/FR
2,6-
lutidine
FL/FR
2-
methyl pyrazine
FL/FR
chocolate
peanut butter flavor
FL
2,3,5,6-
tetramethyl pyrazine
FL/FR
2,4,5-
trimethyl thiazole
FL/FR
vinyl sulfurol
FL/FR
phenolic
propyl 2-furoate
FL
potato
mesityl oxide
FL/FR
roasted
2-
acetyl pyrazine
FL/FR
rummy
vanillyl ethyl ether
FL/FR
spicy
chocolate cinnamon hazelnut flavor
FL
sulfurous
O-
ethyl S-1-methoxyhexan-3-yl carbonothioate
FL
sweet
vanilla oleoresin bali
FL/FR
tonka
gamma-
valerolactone
FL/FR
vanilla
ethyl vanillin isobutyrate
FL/FR
vanillin
FL/FR
vanillin propylene glycol acetal
FL/FR
vanillyl isobutyrate
FL/FR
whiskey
3-
methyl-1-pentanol
FL/FR
winey
valeraldehyde
FL/FR
 
Potential Uses:
 chocolate cocoa
FRhay new mown hay
FRtobacco
 
Occurrence (nature, food, other):note
 found in nature
 
Synonyms:
2-(methydithio) isobutylraldehyde
 methyl dithio-2-isobutyraldehyde
2-(methyl dithio) isobutyraldehyde
alpha-(methyl dithio) isobutyraldehyde
2-methyl-2-(methyl dithio) propanal
2-methyl-2-(methyl dithio) propionaldehyde
2-methyl-2-(methyldisulfanyl)propanal
2-methyl-2-(methyldithio)propanal
2-methyl-2-(methyldithio)propanal natural dilution
2-methyl-2-(methyldithio)propionaldehyde
2-methyl-2-methyldisulfanylpropanal
2-(methyldithio)isobutyraldehyde
alpha-(methyldithio)isobutyraldehyde
 methylmethyldithiopropanal
 propanal, 2-methyl-2-(methyldithio)-
 

Articles:

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Notes:
Meat-like flavouring for seasonings etc.
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