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2,6-dimethyl thiophenol

Chemical Structure

General Material Information

Preferred name 2,6-dimethyl thiophenol
Trivial Name 2,6-Dimethylbenzenethiol
Short Description 2,6-dimethyl(thiophenol)
Formula C8 H10 S
CAS Number 118-72-9
FEMA Number 3666
Flavis Number 12.082
ECHA Number 204-272-3
FDA UNII 3A223G78P4
Nikkaji Number J155.603G
MDL MFCD00010021
xLogP3-AA 2.80 (est)
NMR Predictor External link
JECFA Food Flavoring 530 2,6-dimethyl(thiophenol)
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 118-72-9 ; 2,6-DIMETHYLTHIOPHENOL
Synonyms
  • benzenethiol, 2,6-dimethyl-
  • 2,6-dimethyl benzene thiol
  • 2,6-dimethyl phenyl thiol
  • 2,6-dimethyl-benzenethiol
  • 2,6-dimethyl(thiophenol)
  • 2,6-dimethylbenzenethiol
  • 2,6-dimethylbenzenthiol
  • 2,6-dimethylphenylthiol
  • 2,6-dimethylthiophenol
  • 2,6-xylene thiol
  • 2,6-xylenethiol
  • 2,6-xylyl mercaptan
  • 2,6-Xylenethiol
  • 2,6-Dimethylbenzenethiol
  • 2,6-Dimethylthiophenol
  • 2,6-Dimethylphenylthiol
  • 2,6-Xylyl mercaptan

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

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Literature & References

2,6-dimethylbenzenethiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:118-72-9
Pubchem (cid):61045
Pubchem (sid):135018855
Publications by PubMed
Mechanistic studies and methods to prevent aglycon transfer of thioglycosides.
Monomeric, one- and two-dimensional networks incorporating (2,6-Me2C6H3S)2Pb building blocks.

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):HMDB32019
FooDB:FDB008717
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:2,6-Dimethyl(thiophenol)

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 138.2326965332
Specific gravity @ 20 °C
Pounds per Gallon
Refractive Index 1.527 to 1.521 @ 20 °C
Boiling Point 218 to 219°C @ 760 mm Hg
Vapor Pressure 0.187 mmHg @ 25 °C
Flash Point TCC Value 85.56 °C TCC
logP (o/w) 3.15
Solubility
fats Yes
water, slightly Yes
water, 50.36 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, meaty, roasted, phenolic, metallic, smoky
General comment At 0.10 % in propylene glycol. sulfury meaty roasted phenolic metallic
Mosciano, Gerard P&F 21, No. 6, 49, (1996) Meaty, roasted, phenolic, sulfurous and smokey
Flavor Type: Meaty
meaty, vegetable, nutty, sulfurous
Mosciano, Gerard P&F 21, No. 6, 49, (1996) Meaty, vegetative and nutty with a slight sulfurous nuance

Occurrences

Potential Uses

Applications
Flavoring purposes Beef, Broth, Meat

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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 36/37/39 - Wear suitable clothing, 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:
oral-rat LD50 [sex: M,F (5/sex/group)] 3150 mg/kg
(Mondino & Peano, 1979a)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 2,6-dimethyl thiophenol usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.30 (μg/capita/day)
NOEL (No Observed Effect Level): 0.43 (mg/kg bw per 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: -3.00000
beverages(nonalcoholic): -0.05000
beverages(alcoholic): -0.05000
breakfast cereal: -3.00000
cheese: -0.50000
chewing gum: -5.00000
condiments / relishes: -0.50000
confectionery froastings: -0.50000
egg products: -0.50000
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: -0.25000
granulated sugar: --
gravies: -0.50000
hard candy: -2.50000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -1.00000
milk products: -0.50000
nut products: -0.50000
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: -5.00000
soft candy: -1.50000
soups: -2.00000
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

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):118-72-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :61045
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
2,6-dimethylbenzenethiol
Chemidplus:0000118729