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2-methyl-1,3-dithiolane

Chemical Structure

General Material Information

Preferred name 2-methyl-1,3-dithiolane
Trivial Name 2-Methyl-1,3-dithiolane
Short Description 1,3-dithiolane, 2-methyl-
Formula C4 H8 S2
CAS Number 5616-51-3
FEMA Number 3705
Flavis Number 15.034
ECHA Number 227-038-2
FDA UNII 4O81R0SPR0
Nikkaji Number J91.174G
MDL MFCD01729666
xLogP3-AA 1.80 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 534 2-methyl-1,3-dithiolane
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 5616-51-3 ; 2-METHYL-1,3-DITHIOLANE
Synonyms
  • 1,3-dithiolane, 2-methyl-
  • 2-methyl dithiacyclopentane
  • methyl dithiolane
  • 2-methyl-1,3 dithiolane
  • 2-methyl-1,3-dithiacyclopentane
  • 1,3-Dithiolane, 2-methyl-
  • 2-Methyl-1,3-dithiacyclopentane
  • NSC 227863
  • 1,3-Dithia-2-methylcyclopentane

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
HMDB (The Human Metabolome Database):HMDB36179
FooDB:FDB015033
YMDB (Yeast Metabolome Database):YMDB01456
Export Tariff Code:2934.99.9090
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:2-Methyl-1,3-dithiolane

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 120.23776245117
Specific gravity @ 20 °C
Pounds per Gallon 9.555 to 9.639
Refractive Index 1.559 to 1.569 @ 20 °C
Vapor Pressure 1.578 mmHg @ 25 °C
Flash Point TCC Value 43.89 °C TCC
logP (o/w) 1.09 est
Solubility
alcohol Yes
fats, slightly Yes
water, 1600 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, alliaceous, smoky, savory, vegetable
General comment At 0.10 % in propylene glycol. sulfurous alliaceous smoky savory vegetable
Flavor Type: Onion
cooked, roasted, onion, onion cooked onion
General comment Cooked roasted onion
Used in snack foods at 3ppm; meat, cheese, and bakery products at 0.5ppm; and sauces, cereals and nut products at 0.1ppm; and in instant tea and coffee at 0.05ppm. Solubility: insoluble in water, and slightly soluble in fat. Alliaceous

Occurrences

Potential Uses

Applications
Flavoring purposes Cheese, Coffee, Vegetable

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
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:
gavage-rabbit LD50 [sex: M,F] 1610 mg/kg
(Griffiths et al., 1979)

intraperitoneal-mouse LD50 900 mg/kg
European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 17, Pg. 235, 1982.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 2-methyl-1,3-dithiolane usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.061 (μg/capita/day)
Structure Class: II
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: -0.50000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: -0.10000
cheese: -0.50000
chewing gum: --
condiments / relishes: -0.05000
confectionery froastings: --
egg products: -0.20000
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -0.10000
hard candy: --
imitation dairy: --
instant coffee / tea: -0.05000
jams / jellies: --
meat products: -0.50000
milk products: --
nut products: -0.10000
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: -3.00000
soft candy: --
soups: -0.10000
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

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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):5616-51-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :21828
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1993
WGK Germany:3
2-methyl-1,3-dithiolane
Chemidplus:0005616513