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

2,3,5-trithiahexane
methyldisulfanyl-methylsulfanylmethane

Supplier Sponsors

Name:methyldisulfanyl-methylsulfanylmethane
CAS Number: 42474-44-2Picture of molecule3D/inchi
FDA UNII:OSU2L4337E
Nikkaji Web:J127.428G
CoE Number:12198
XlogP3-AA:1.70 (est)
Molecular Weight:140.29176000
Formula:C3 H8 S3
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
CASrn in Register to be changed to 42474-44-2.
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:1299 2,3,5-trithiahexane
FLAVIS Number:12.198 (Old)
DG SANTE Food Flavourings:12.198 2,3,5-trithiahexane
FEMA Number:4021 2,3,5-trithiahexane
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: METHYL (METHYLTHIO)METHYL DISULFIDE
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.15700 to 1.16300 @ 25.00 °C.
Pounds per Gallon - (est).: 9.627 to 9.677
Refractive Index:1.43600 to 1.44400 @ 20.00 °C.
Boiling Point: 56.00 to 58.00 °C. @ 8.00 mm Hg
Boiling Point: 182.00 to 183.00 °C. @ 760.00 mm Hg
Vapor Pressure:1.120000 mm/Hg @ 25.00 °C. (est)
Flash Point: 145.00 °F. TCC ( 62.78 °C. )
logP (o/w): 2.586 (est)
Soluble in:
 alcohol
 dipropylene glycol
 tracetin
 water, 1770 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
sulfurous onion
Odor Description:at 0.10 % in propylene glycol. strong sulfurous onion
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
DeLong Chemicals America
2,3,5-Trithiahexane, Kosher
Parchem
2,3,5-trithiahexane
 
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 2,3,5-trithiahexane usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.001 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.04 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 348 (μg/person/day)
Threshold of Concern:1800 (μg/person/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: 20. Update in publication number(s): 21
 average usual ppmaverage maximum ppm
baked goods: 2.0000010.00000
beverages(nonalcoholic): 0.100000.80000
beverages(alcoholic): 0.300002.00000
breakfast cereal: --
cheese: 0.100000.20000
chewing gum: 2.0000010.00000
condiments / relishes: 0.100000.20000
confectionery froastings: 0.300002.00000
egg products: 0.300002.00000
fats / oils: 0.300002.00000
fish products: 0.100000.20000
frozen dairy: 0.500006.00000
fruit ices: 0.200001.00000
gelatins / puddings: 0.200001.00000
granulated sugar: --
gravies: 0.300002.00000
hard candy: 0.500002.00000
imitation dairy: 0.100000.20000
instant coffee / tea: 0.100000.80000
jams / jellies: 0.500003.00000
meat products: 0.400005.00000
milk products: 0.200001.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: 0.500005.00000
snack foods: 0.500003.00000
soft candy: 0.500003.00000
soups: 0.100001.00000
sugar substitutes: --
sweet sauces: --
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 0.600002.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.040001.00000
Edible ices, including sherbet and sorbet (03.0): 0.500002.00000
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): 0.200001.50000
Confectionery (05.0): 0.750002.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.620001.00000
Bakery wares (07.0): 0.800002.00000
Meat and meat products, including poultry and game (08.0): 0.730001.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100001.00000
Eggs and egg products (10.0): 0.080001.00000
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.450001.00000
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.500001.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.100002.00000
Ready-to-eat savouries (15.0): 1.100005.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): --
 
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 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 74, Revision 1 (FGE.74Rev1): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 74, Revision 2 (FGE.74Rev2): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08Rev3 (2011)
View page or View pdf

EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 74, Revision 4 (FGE.74Rev4): Consideration of aliphatic sulphides and thiols evaluated by JECFA (53rd and 61st meeting) structurally related to aliphatic and alicyclic mono-, di-, tri- and polysulphides with or without additional oxygenated functional groups from chemical group 20 evaluated by EFSA in FGE.08Rev5
View page or View pdf

EPI System: View
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :93236
National Institute of Allergy and Infectious Diseases:Data
methyldisulfanyl-methylsulfanylmethane
Chemidplus:0042474442
 
References:
 methyldisulfanyl-methylsulfanylmethane
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):93236
Pubchem (sid):135049810
Pherobase:View
 
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):HMDB31875
FooDB:FDB008560
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
alliaceous
dimethyl trisulfide
FL/FR
dipropyl disulfide
FL/FR
ferula assa-foetida gum oil
FL/FR
propyl mercaptan
FL/FR
citrus
grapefruit mercaptan
FL/FR
coffee
coffee difuran
FL/FR
creamy
2,3-
butane diol
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
3-(
methyl thio) hexanol
FL/FR
onion oil
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
2-(
methyl thio) methyl-2-butenal
FL
2-
methyl-1-butanol
FL/FR
propenyl propyl disulfide
FL
iso
propyl disulfide
FL
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
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
corn chip
2-
acetyl-2-thiazoline
FL
eggy
iso
propyl mercaptan
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
ortho-
thiocresol
FL
metallic
3-(
methyl thio) hexanol
FL/FR
musty
2-
methyl 5-(methyl thio) furan
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
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 thiomethyl butyrate
FL
onion oil
FL/FR
onion oleoresin
FL
vegetable
methyl 3-(methyl thio) propionate
FL/FR
 
Potential Uses:
FLgarlic
FLonion
 
Occurrence (nature, food, other):note
 broccoli
Search Trop Picture
 cabbage cooked cabbage
Search Trop Picture
 cauliflower
Search Trop Picture
 cheese camembert cheese
Search PMC Picture
 hop oil
Search Trop Picture
 
Synonyms:
 disulfide, methyl (methylthio)methyl
 ethyl methyl thiomethyl disulfide
 methyl (methylsulfanyl)methyl disulfide
 methyl (methylthio)methyl disulfide
(methyl disulfanyl)(methyl sulfanyl) methane
 methyl methylthiomethyl disulfide
 methyl(methyl thio) methyl disulfide
 methyldisulfanyl-methylsulfanylmethane
(methyldisulfanyl)(methylsulfanyl)methane
(methyldithio)(methylthio)methane
 
 
Notes:
Found in essential oil of hops and in Camembert cheeses, cooked cabbage, broccoli and cauliflower
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