tert-butyl mercaptan
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    • Penta International Corporation
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      Product(s):
      13-65600 2-METHYL-3-PROPANETHIOL
       
 
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2-methylpropane-2-thiol (Click)
CAS Number: 75-66-1
ECHA EC Number:200-890-2
FDA UNII:489PW92WIV
Beilstein Number:0505947
MDL:MFCD00004857
CoE Number:11537
XlogP3-AA:1.50 (est)
Molecular Weight:90.18870000
Formula:C4 H10 S
BioActivity Summary:listing
NMR Predictor:Predict
EFSA/JECFA Comments:Substance no longer supported by Industry (EFSA, 2011ai).
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
IBM Patents: Obtain
Pubchem Patents:Search
PubMed: Search
NCBI: Search
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Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed:No
Specific Gravity:0.79700 to 0.80300 @  25.00 °C.
Pounds per Gallon - (est).: 6.632 to  6.682
Refractive Index:1.41700 to 1.42300 @  20.00 °C.
Melting Point: -0.50 °C. @ 760.00 mm Hg
Boiling Point: 64.30 °C. @ 760.00 mm Hg
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Organoleptic Properties:
Odor Type:sulfurous
Odor Description:
sulfury
  
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Cosmetic Information:
None found
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Suppliers:
Chevron Phillips
tert-Butyl Mercaptan
Penta International
2-METHYL-3-PROPANETHIOL
Pfaltz & Bauer
2-Methyl-2-Propanethiol 98%
For experimental / research use only.
Sigma-Aldrich: Aldrich
2-Methyl-2-propanethiol 99%
For experimental / research use only.
TCI AMERICA
tert-butyl mercaptan >98.0%(GC)
For experimental / research use only.
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Safety Information:
Oral/Parenteral Toxicity:
  gavage-rat LD50  4729 mg/kg
(Fairchild & Stokinger, 1958)

intraperitoneal-rat LD50  590 mg/kg
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: COMA
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

gavage-rat LD50  [sex: M,F] 8400 mg/kg
(Phillips Petroleum Company, 1990a)

oral-rat LD50  4729 mg/kg
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Dermal Toxicity:
  Not determined
Inhalation Toxicity:
  inhalation-rat LC50 22200 ppm/4H
BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: CYANOSIS
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

inhalation-mouse LC50 16500 ppm/4H
BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: CYANOSIS
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

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Safety in Use Information:
Category:flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU):0.0012 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI):78 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class:I
Recommendation for tert-butyl mercaptan usage levels up to:
 not for fragrance use.
 
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): 0.200001.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.100000.50000
Edible ices, including sherbet and sorbet (03.0): 0.200001.00000
Processed fruit (04.1): 0.200001.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.200001.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.100000.50000
Bakery wares (07.0): 0.200001.00000
Meat and meat products, including poultry and game (08.0): 0.100000.20000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100000.20000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.100000.50000
Foodstuffs intended for particular nutritional uses (13.0): 0.200001.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.100000.30000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.200001.00000
Ready-to-eat savouries (15.0): 0.400002.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.100000.50000
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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
page or pdf
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)
page or 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
page or 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)
page or pdf
Flavouring Group Evaluation 08 Rev2 (FGE.08 Rev2): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
page or 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
page or 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
page or pdf
Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
page or pdf
EPI System:View
Chemicalize.org:Calculate predicted properties
ECHA Data Sheet:View
NIOSH International Chemical Safety Cards:search
NLM Hazardous Substances Data Bank:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):75-66-1
EPA ACToR:Toxicology Data
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2347
WGK Germany:3
 2-methylpropane-2-thiol
DTP/NCI:229569
Chemidplus:0000075661
RTECS:75-66-1
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References:
 2-methylpropane-2-thiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:75-66-1
Pubchem (cid):6387
Pubchem (sid):134971056
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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
Export Tariff Code:2930.90.5050
Haz-Map: View
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
RSC Learn Chemistry: View
Formulations/Preparations:
grade: 95%
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Potential Blenders and core components note
None Found
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Potential Uses:
None Found
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Natural Occurrence in: note
 cheese
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Synonyms:
tert-butane thiol
tert-butanethiol
tert-butyl thiol
tert-butylmercaptan
tert-butylthiol
1,1-dimethylethanethiol
2-methyl propane-2-thiol
2-methyl-2-propane thiol
2-methyl-2-propanethiol
2-methyl-2-propanthiol
2-methylpropane-2-thiol
 propane-2-thiol, 2-methyl-
2-propanethiol, 2-methyl-
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Soluble in:
 alcohol
 water, 1855 mg/L @ 25 °C (est)
Insoluble in:
 water
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