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cocoa propanal

Chemical Structure

General Material Information

Preferred name cocoa propanal
Trivial Name 2-Methyl-2-(methyldithio)propanal
Short Description 2-methyl-2-(methyldithio)propanal
Formula C5 H10 O S2
CAS Number 67952-60-7
FEMA Number 3866
Flavis Number 12.168
ECHA Number 267-914-1
FDA UNII 3D5G4AZ6L5
Nikkaji Number J317.289I
xLogP3-AA 1.00 (est)
NMR Predictor External link
JECFA Food Flavoring 580 2-methyl-2-(methyldithio)propanal
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 67952-60-7 ; 2-METHYL-2-(METHYLDITHIO)PROPANAL
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)-
  • 2-methyl-2-methyldisulfanylpropanal
  • 2-Methyl-2-(methyldithio)propanal
  • 2-(Methyldithio)isobutyraldehyde
  • 2-Methyl-2-(methyldisulfanyl)propanal
  • 2-(Methyldisulfanyl)isobutyraldehyde

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Other Information

(IUPAC):Atomic Weights of the Elements 2011 (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
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

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 150.26390075684
Melting Point 80 to 83°C @ 760 mm Hg
Boiling Point 184 to 185°C @ 760 mm Hg
Vapor Pressure 0.744 mmHg @ 25 °C
Flash Point TCC Value 72.22 °C TCC
logP (o/w) 2.234 est
Solubility
alcohol Yes
oils Yes
water, very slightly Yes
water, 2443 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Chocolate
aromatic, cocoa, chocolate dark chocolate, chocolate, tobacco
General comment At 0.10 % in propylene glycol. aromatic cocoa dark chocolate
Flavor Type: Chocolate
cocoa, chocolate dark chocolate, chocolate
General comment Cocoa dark chocolate

Potential Uses

Applications
Odor purposes Hay new mown hay, Tobacco
Flavoring purposes Chocolate cocoa

Safety Information

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
Click here to view publication 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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
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