EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

2-butane thiol
2-butanethiol

Supplier Sponsors

Name:butane-2-thiol
CAS Number: 513-53-1Picture of molecule3D/inchi
Other(deleted CASRN):91840-99-2
ECHA EINECS - REACH Pre-Reg:208-165-2
FDA UNII: Y2D731QBYN
Nikkaji Web:J2.622K
Beilstein Number:1718766
MDL:MFCD00004865
XlogP3-AA:1.80 (est)
Molecular Weight:90.18870000
Formula:C4 H10 S
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome, Edge or firefox)
Also(can) Contains:(R)-2-butane thiol
 (S)-2-butane thiol
EFSA/JECFA Comments:
Racemate (EFFA, 2010a).
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
Pubchem Patents:Search
PubMed:Search
NCBI:Search
DG SANTE Food Flavourings:12.104 butane-2-thiol
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.82600 to 0.83200 @ 25.00 °C.
Pounds per Gallon - (est).: 6.873 to 6.923
Refractive Index:1.43100 to 1.43700 @ 20.00 °C.
Boiling Point: 84.60 to 85.20 °C. @ 760.00 mm Hg
Vapor Pressure:80.700000 mmHg @ 25.00 °C.
Flash Point: 70.00 °F. TCC ( 21.11 °C. )
logP (o/w): 2.180
Soluble in:
 alcohol
 water, 1320 mg/L @ 20 °C (exp)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Description:sulfurous
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Beijing Lys Chemicals
2-Butanethiol
Chevron Phillips
sec-Butyl Mercaptan
DeLong Chemicals America
2-Butanethiol, Kosher
EMD Millipore
For experimental / research use only.
2-Butanethiol
sds
Penta International
2-BUTANETHIOL
Santa Cruz Biotechnology
For experimental / research use only.
2-Butanethiol
Synerzine
*2-BUTANETHIOL
TCI AMERICA
For experimental / research use only.
sec-Butyl Mercaptan >93.0%(GC)
sds
Tengzhou Jitian Aroma Chemiclal
2-Butyl mercaptan
 
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 23 - Do not breath vapour.
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 5176 mg/kg
(Elf Atochem, 1981a)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
flavoring agents
Recommendation for 2-butane thiol usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.18 (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
Chewing gum (05.3): --
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:
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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):513-53-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :10560
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2347
WGK Germany:3
butane-2-thiol
Chemidplus:0000513531
 
References:
 butane-2-thiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:513-53-1
Pubchem (cid):10560
Pubchem (sid):134978390
 
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
CHEMBL:View
HMDB (The Human Metabolome Database):Search
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Formulations/Preparations:
grade: 95%.
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 beer - up to 0.0002 mg/kg
Search PMC Picture
 
Synonyms:
sec-butane thiol
 butane-2-thiol
2-butanethiol
sec-butanethiol
2-butyl mercaptan
sec-butyl mercaptan
sec-butyl thioalcohol
sec-butyl thiol
 mercaptan C4
2-mercaptobutane
1-methyl-1-propane thiol
1-methyl-1-propanethiol
 

Articles:

PubMed:Intermixed adatom and surface-bound adsorbates in regular self-assembled monolayers of racemic 2-butanethiol on Au(111).
PubMed:Specific inhibition of sclerotium formation by 2-mercaptoethanol and related sulfhydryl compounds in Sclerotium rolfsii.
PubMed:A phase IB trial of 24-hour intravenous PX-12, a thioredoxin-1 inhibitor, in patients with advanced gastrointestinal cancers.
PubMed:Controlling the stereochemistry and regularity of butanethiol self-assembled monolayers on au(111).
PubMed:Determination of volatile thiols in virgin olive oil by derivatisation and LC-HRMS, and relation with sensory attributes.
PubMed:Determination of volatile thiols in lipid matrix by simultaneous derivatization/extraction and liquid chromatography-high resolution mass spectrometric analysis. Application to virgin olive oil.
PubMed:Peripheral ligand-binding site in cytochrome P450 3A4 located with fluorescence resonance energy transfer (FRET).
PubMed:New factor characterizing the in-mouth release of odorants (volatile thiols): compositional changes in odorants exhaled from the human nose during drinking.
PubMed:Identification of potent odorants in Japanese green tea (Sen-cha).
PubMed:A gas chromatography-quartz crystal microbalance for speciation of sulfur compounds in landfill gas.
PubMed:Preparation, radiolabeling and biodistribution of a new class of bisaminothiol (BAT) ligands as possible imaging agents.
PubMed:Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene.
PubMed:A Phase I pharmacokinetic and pharmacodynamic study of PX-12, a novel inhibitor of thioredoxin-1, in patients with advanced solid tumors.
 
Notes:
None found
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