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3-methyl-2-butane thiol

General Material Information

Preferred name 3-methyl-2-butane thiol
Trivial Name 3-methylbutane-2-thiol
Short Description 3-methyl-2-butanethiol
Formula C5 H12 S
CAS Number 2084-18-6
CAS Number 2084-18-6 (R)
CAS Number 2084-18-6 (S)
Deleted CAS Number 110503-17-8
FEMA Number 3304
Flavis Number 12.049
ECHA Number 218-223-9
FDA UNII JE3PR84J0B
Nikkaji Number J95.392J
MDL MFCD00039648
COE Number 11510
xLogP3-AA 2.30 (est)
NMR Predictor External link
JECFA Food Flavoring 517 3-methyl-2-butanethiol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2084-18-6 ; 3-METHYL-2-BUTANETHIOL
Synonyms
  • 2-butanethiol, 3-methyl-
  • 2-mercapto-3-methylbutane
  • 3-methyl butane-2-thiol
  • 3-methyl-2-butanethiol
  • 3-methyl-2-butanethiol natural 1% in ethyl alcohol
  • 3-methyl-2-butylmercaptan
  • 3-methylbutane-2-thiol

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

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Literature & References

3-methylbutane-2-thiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:2084-18-6
Pubchem (cid):519823
Pubchem (sid):203819
(2R)-3-methylbutane-2-thiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:2084-18-6
Pubchem (cid):7364125
Pubchem (sid):44306854
(2S)-3-methylbutane-2-thiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:2084-18-6
Pubchem (cid):7364127
Pubchem (sid):44306856
Publications by Google Patents
Fragrance materials
Publications by PubMed
Identification of potent odorants in Japanese green tea (Sen-cha).

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):HMDB36180
FooDB:FDB015034
Export Tariff Code:2930.90.9999
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:3-Methyl-2-butanethiol

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 104.21563720703
Specific gravity @ 20 °C
Pounds per Gallon 7.006 to 7.039
Refractive Index 1.443 to 1.447 @ 20 °C
Boiling Point 117 to 118°C @ 760 mm Hg
Boiling Point 103 to 104°C @ 760 mm Hg
Vapor Pressure 36.735001 mmHg @ 25 °C
Flash Point TCC Value 15.56 °C TCC
logP (o/w) 2.658 est
Solubility
alcohol Yes
ether Yes
water, 692.3 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
beefy, meaty, sulfurous, savory, burnt, rubbery, roasted, chicken, pork, coffee roasted coffee, cheesy
General comment At 0.10 % in propylene glycol. repulsive beefy meaty
Mosciano, Gerard, (2009) At 0.10 %. sulfurous, savory burnt rubber, roasted chicken and pork meaty with nuances of roasted coffee, cultured cheeses and roasted cashew nuts.
Flavor Type: Sulfurous
sulfurous, savory, fried, meaty, fatty, coffee, cooked, onion
Mosciano, Gerard, (2009) At 0.50 ppm. sulfurous, savory fried meaty, fried fatty with coffee and cooked onion nuances with a slight tongue bite
Used in bakery cereal milk products and soups at 0.8ppm, and oils and fats at 0.05ppm. Meaty

Occurrences

Potential Uses

Applications
Flavoring purposes Bakery, Beef, Cereal, Coffee, Fat, Savory, Soup
Other purposes Milk products, Oils

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 11 - Highly flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
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 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:
gavage-rat LD50 [sex: M,F] 540 mg/kg
(Harper & Ginn, 1964)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 3-methyl-2-butane thiol usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (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: 5
Click here to view publication 5
average usual ppmaverage maximum ppm
baked goods: -1.20000
beverages(nonalcoholic): -1.20000
beverages(alcoholic): --
breakfast cereal: -1.20000
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -1.20000
hard candy: -1.20000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -1.20000
milk products: -1.20000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -1.20000
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):2084-18-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :519823
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1993
WGK Germany:3
3-methylbutane-2-thiol
Chemidplus:0002084186
(2R)-3-methylbutane-2-thiol
(2S)-3-methylbutane-2-thiol