tert-butyl mercaptan
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  • Organoleptics
      • Organoleptic Properties
        Odor Type :sulfurous
        Odor Description:
        sulfury
  • Properties
      • 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
        Vapor Pressure :181.000000 mm/Hg @ 25.00 °C.
        Vapor Density :3.1 ( Air = 1 )
        Flash Point : -12.00 °F. TCC ( -24.44 °C. )
        logP (o/w) : 2.206 (est)
  • Safety
      • Safety Information
        Most important hazard(s) :Xi - Irritant
          R 12 - Extremely flammable.
        R 36/37 - Irritating to eyes and respiratory system.
        R 41 - Risk of serious damage to eyes.
        S 02 - Keep out of the reach of children.
        S 16 - Keep away from sources of ignition - No Smoking.
        S 23 - Do not breath vapour.
        S 25 - Avoid contact with eyes.
        S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
        S 33 - Take precautionary measures against static discharge.
        S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
        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.

  • Safety in Use
      • 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 fragrance 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
  • Safety References
      • 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
        NIOSH International Chemical Safety Cards :search
        NLM Hazardous Substances Data Bank :Search
        Toxicology Citations :Search
        EPA Substance Registry Services (TSCA) :75-66-1
        WISER :UN 2347
        WGK Germany :3
         2-methylpropane-2-thiol
        DTP/NCI :229569
        Chemidplus :0000075661
        RTECS :75-66-1
2-methylpropane-2-thiol (Click)
CAS Number : 75-66-1
ESIS EC# (EINECS) :200-890-2
Beilstein Number :0505947
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
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2-methylpropane-2-thiol
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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3-thienyl mercaptan
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 undecyl mercaptan
Soluble in :
 alcohol
 water, 1855 mg/L @ 25 °C (est)
Insoluble in :
 water
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