tert-butyl mercaptan
  • Penta International
    • 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 EINECS - REACH Pre-Reg: 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
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
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)
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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:
Preferred SDS: View
European 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.
 
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  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
Recommendation for tert-butyl mercaptan usage levels up to:
 not for fragrance use.
 
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
 
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
View page or View 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)
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
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)
View page or View 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
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
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
View page or View 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
CHEMBL: View
HMDB (The Human Metabolome Database): Search
Export Tariff Code: 2930.90.9190
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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Articles:
PubMed: Direct Synthesis of Highly Conductive tert-Butylthiol-Capped CuInS2 Nanocrystals.
PubMed: Ligand exchange on colloidal CdSe nanocrystals using thermally labile tert-butylthiol for improved photocurrent in nanocrystal films.
PubMed: Improving open circuit potential in hybrid P3HT:CdSe bulk heterojunction solar cells via colloidal tert-butylthiol ligand exchange.
PubMed: A cataluminescence gas sensor based on nanosized V2O5 for tert-butyl mercaptan.
PubMed: SH-stretching vibrational spectra of ethanethiol and tert-butylthiol.
PubMed: Conformationally specific vacuum ultraviolet mass-analyzed threshold ionization spectroscopy of alkanethiols: structure and ionization of conformational isomers of ethanethiol, isopropanethiol, 1-propanethiol, tert-butanethiol, and 1-butanethiol.
PubMed: Mechanistic study on adsorptive removal of tert-butanethiol on Ag-Y zeolite under ambient conditions.
PubMed: Impact of Storage Conditions on the Stability of Volatile Sulfur Compounds in Sampling Bags.
PubMed: Direct spectroscopic evidence of ultrafast electron transfer from a low band gap polymer to CdSe quantum dots in hybrid photovoltaic thin films.
PubMed: Novel semi-random and alternating copolymer hybrid solar cells utilizing CdSe multipods as versatile acceptors.
PubMed: Community health assessment following mercaptan spill: Eight Mile, Mobile County, Alabama, September 2012.
PubMed: Stability of volatile sulfur compounds (VSCs) in sampling bags - impact of temperature.
PubMed: Simultaneous determination of total and extracellular concentrations of the amino acid neurotransmitters in cat visual cortex by microbore liquid chromatography and electrochemical detection.
PubMed: Fmoc-based synthesis of peptide thioesters for native chemical ligation employing a tert-butyl thiol linker.
PubMed: Detection and characterization of a transport system mediating cysteamine entry into human fibroblast lysosomes. Specificity for aminoethylthiol and aminoethylsulfide derivatives.
PubMed: Isocratic HPLC assay with electrochemical detection of free gamma-aminobutyric acid in cerebrospinal fluid.
PubMed: Photoelectron spectroscopy and thermochemistry of the peroxyacetate anion.
PubMed: Synthesis and biological evaluation of gallium polyaminothiols (PAT).
PubMed: Chromatographic methods for determination of S-substituted cysteine derivatives--a comparative study.
PubMed: Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene.
PubMed: Molar Refractivity and Connectivity Index Correlations for Henry's Law Virial Coefficients of Odorous Sulfur Compounds on Carbon and for Gas-Chromatographic Retention Indices.
PubMed: A polyethylene glycol copolymer for carrying and releasing multiple copies of cysteine-containing peptides.
PubMed: Reaction of organic nitrate esters and S-nitrosothiols with reduced flavins: a possible mechanism of bioactivation.
PubMed: Determination of trace level gamma-aminobutyric acid using an improved OPA pre-column derivatization and on-column preconcentration capillary liquid chromatography with electrochemical detection.
PubMed: Procedure for the sample preparation and handling for the determination of amino acids, monoamines and metabolites from microdissected brain regions of the rat.
PubMed: Effect of trimethyltin on amino acid concentrations in different regions of the mouse brain.
PubMed: Determination of baclofen and alpha-baclofen in rat liver homogenate and human urine using solid-phase extraction, o-phthalaldehyde-tert.-butyl thiol derivatization and high-performance liquid chromatography with amperometric detection.
PubMed: Rapid method for micro-analysis of endogenous amino acid neurotransmitters in brain perfusates in the rat by isocratic HPLC-EC.
PubMed: Targeting the cerebrovascular large neutral amino acid transporter (LAT1) isoform using a novel disulfide-based brain drug delivery system.
PubMed: Highly selective palladium catalyzed kinetic resolution and enantioselective substitution of racemic allylic carbonates with sulfur nucleophiles: asymmetric synthesis of allylic sulfides, allylic sulfones, and allylic alcohols.
PubMed: Extracellular perfusion of rat brain nuclei using microdialysis: a method for studying differential neurotransmitter release in response to neurotoxins.
PubMed: HPLC of S-Alk(en)yl-L-cysteine Derivatives in Garlic including Quantitative Determination of (+)-S-Allyl-L-cysteine Sulfoxide (Alliin).
PubMed: A new efficient enantioselective synthesis of (+)-cis-2-methyl-4-propyl-1,3-oxathiane, a valuable ingredient for the aroma of passion fruit.
PubMed: Surface microscopic structure and electrochemical rectification of a branched alkanethiol self-assembled monolayer.
PubMed: Inter- and intramolecular pathways for the formation of tetrahydrofurans from beta-(Phosphatoxy)alkyl radicals. Evidence for a dissociative mechanism
PubMed: High-performance liquid chromatographic determination of baclofen in human plasma.
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Soluble in:
 alcohol
 water, 1855 mg/L @ 25 °C (est)
Insoluble in:
 water
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