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butyl mercaptan

Chemical Structure

General Material Information

Preferred name butyl mercaptan
Trivial Name Butanethiol
Short Description 1-butanethiol
Formula C4 H10 S
CAS Number 109-79-5
FEMA Number 3478
Flavis Number 12.01
ECHA Number 203-705-3
FDA UNII 77OY909F30
Nikkaji Number J1.970D
Beilstein Number 1730908
MDL MFCD00004905
COE Number 526
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 511 1-butanethiol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 109-79-5 ; 1-BUTANETHIOL
Synonyms
  • bear skunk
  • 1-butane thiol
  • butane-1-thiol
  • 1-butanethiol
  • 1-butyl mercaptan
  • N- butyl mercaptan
  • butyl mercaptan synthetic
  • butyl sulfide
  • butyl sulphide
  • butyl thioalcohol
  • butyl thiol
  • N- butyl-sulfide
  • 1-mercaptobutane
  • thiobutyl alcohol
  • 1-Butanethiol
  • n-Butyl mercaptan
  • n-Butyl thioalcohol
  • Butylthiol
  • n-Butanethiol
  • 1-Butyl mercaptan
  • Butanethiol
  • n-Butylthiol
  • 1-Mercaptobutane
  • n-Butane-1-thiol
  • Butylmercaptane

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

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Literature & References

butane-1-thiol
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:109-79-5
Pubchem (cid):8012
Pubchem (sid):134973857
Publications by PubMed
Development of a quantitative approach using surface-enhanced Raman chemical imaging: first step for the determination of an impurity in a pharmaceutical model.
Community Health Assessment Following Mercaptan Spill: Eight Mile, Mobile County, Alabama, September 2012.
Stability of volatile sulfur compounds (VSCs) in sampling bags - impact of temperature.
Determination of Lewisites and their hydrolysis products in aqueous and multiphase samples by in-sorbent tube butyl thiolation followed by thermal desorption-gas chromatography-full scan mass spectrometry.
Oxygen attachment on alkanethiolate SAMs induced by low-energy electron irradiation.
Electrochemical gas sensors based on paper-supported room-temperature ionic liquids for improved analysis of acid vapours.
Analysis of thiols by microchip capillary electrophoresis for in situ planetary investigations.
Ion-molecule reactions for the differentiation of primary, secondary and tertiary hydroxyl functionalities in protonated analytes in a tandem mass spectrometer.
An electrochemical gas sensor based on paper supported room temperature ionic liquids.
Aqueous photoreduction of oxidized mercury species in presence of selected alkanethiols.
A cataluminescence gas sensor based on nanosized V2O5 for tert-butyl mercaptan.
Synthesis of thiol capped CdS nanocrystallites using microwave irradiation and studies on their steady state and time resolved photoluminescence.
Principles of detecting vaporous thiols using liquid crystals and metal ion microarrays.
Kinetic and theoretical study of the reaction of Cl atoms with a series of linear thiols.
A new efficient enantioselective synthesis of (+)-cis-2-methyl-4-propyl-1,3-oxathiane, a valuable ingredient for the aroma of passion fruit.
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.
Determination of volatile organic sulfur compounds in the air at sewage management areas by thermal desorption and gas chromatography-mass spectrometry.
A micromachined surface stress sensor with electronic readout.
[Determination and distribution of sulfur compounds in coked gasoline by gas chromatography-sulfur chemiluminescence detection].
Electrochemical factors controlling the patterning of metals on SAM-coated substrates.
Synthesis of hydroxy thio-ether derivatives of vegetable oil.
[Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminescence detector].
On-column derivatization-capillary electrochromatography with o-phthalaldehyde/alkylthiol for assay of biogenic amines.
Volatile components in defensive spray of the hooded skunk, Mephitis macroura.
NEXAFS study of 1-butanethiol adsorbed on Cu(111) and square root of 7 x square root of 7 R19.1 degrees S/Cu(111).
Effects of the sniffing port air makeup in gas chromatography-olfactometry.
Inter- and intramolecular pathways for the formation of tetrahydrofurans from beta-(Phosphatoxy)alkyl radicals. Evidence for a dissociative mechanism
Determination of sulphur compounds in beer using headspace solid-phase microextraction and gas chromatographic analysis with pulsed flame photometric detection.
[Hygienic assessment of damaging exposure of schoolchildren to butyl mercaptan].
Mortality following cotton defoliation: San Joaquin Valley, California, 1970-1990.
Metabolic fate of S,S,S-tributyl phosphorotrithioate (DEF) in the lactating goat.
Volatile components in defensive spray of the hog-nosed skunk,Conepatus mesoleucus.
Volatile components in defensive spray of the spotted skunk,Spilogale putorius.
New components in defensive secretion of the striped skunk,Mephitis mephitis.
Oxidation of thiols by sodium N-haloarylsulphonamides.
Mercaptans decrease selenium-dependent glutathione peroxidase activity in the chick.
Inhalation teratology studies of n-butyl mercaptan in rats and mice.
Antioxidant enzyme activities and malondialdehyde, glutathione and methemoglobin concentrations in channel catfish exposed to DEF and n-butyl mercaptan.
Liquid chromatographic-fluorescence determination of ammonia from nitrogenase reactions: a 2-min assay.
Heinz body production and hematological changes in the hen after administration of a single oral dose of n-butyl mercaptan and n-butyl disulfide.
Butyl mercaptan poisoning in the Parnell civil defence emergency: fact or fiction.
Reactions of mercaptans with cytochrome c oxidase and cytochrome c.
Delayed neurotoxic, late acute and cholinergic effects of S,S,S-tributyl phosphorotrithioate (DEF): subchronic (90 days) administration in hens.
Specific inhibition of sclerotium formation by 2-mercaptoethanol and related sulfhydryl compounds in Sclerotium rolfsii.
The incidence and probable inheritance of smell blindness to normal butyl mercaptan.

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
CHEMBL:View
KEGG (GenomeNet):C00986
HMDB (The Human Metabolome Database):HMDB31322
FooDB:FDB003381
Export Tariff Code:2930.90.9190
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
FAO:1-Butanethiol
Formulations/Preparations:
grade: 95%.

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 90.188697814941
Specific gravity @ 25 °C
Pounds per Gallon 6.973 to 7.056
Refractive Index 1.436 to 1.446 @ 20 °C
Vapor Pressure 45.5 mmHg @ 25 °C
Vapor Density 3.1
Flash Point TCC Value 12.78 °C TCC
logP (o/w) 2.28
Solubility
oils, slightly Yes
water, 597 mg/L @ 20 °C (exp) Yes

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, garlic, onion, egg nog, coffee, fatty, beefy roasted beefy, onion cooked onion
General comment At 0.10 % in propylene glycol. sulfury garlic onion egg coffee
Mosciano, Gerard P&F 23, No. 1, 33, (1998) Sulfureous, fatty, stewed beef, sauteed onion, egg, coffee and garlic
Flavor Type: Sulfurous
sulfurous, vegetable, savory, meaty, garlic, onion
Mosciano, Gerard P&F 23, No. 1, 33, (1998) At 1.00 ppm. Sulfureous, vegetative, savory meaty, garlic and onion

Occurrences

Potential Uses

Applications
Flavoring purposes Beef, Cheese, Egg, Garlic, Onion

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 11 - Highly flammable.
R 20/22 - Harmful by inhalation and if swallowed.
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 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
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 1500 mg/kg
(Fairchild & Stokinger, 1958)

intraperitoneal-rat LD50 399 mg/kg
BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

oral-mouse LD50 3000 mg/kg
"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol.Pg.982, 1986

Dermal Toxicity:
Not determined
Inhalation Toxicity:
inhalation-rat LC50 4020 ppm/4H
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

inhalation-mouse LC50 2500 ppm/4H
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Safety in use information

Category:
flavoring agents
Recommendation for butyl mercaptan usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.39 (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: 10
Click here to view publication 10
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -0.02000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -0.02000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: -0.02000
snack foods: --
soft candy: --
soups: -0.02000
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
NIOSH International Chemical Safety Cards:search
NIOSH Pocket Guide:search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):109-79-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8012
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3336
WGK Germany:3
butane-1-thiol
Chemidplus:0000109795
EPA/NOAA CAMEO:hazardous materials
RTECS:109-79-5