butyl mercaptan
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IUPAC name :butane-1-thiol
InChI :InChI=1/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChIKey :WQAQPCDUOCURKW-UHFFFAOYAG
SMILES :CCCCS
cas number :109-79-5
(EINECS) number :203-705-3
beilstein number :1730908
fema number :3478
coe number :526
jecfa number :511
fl. number :12.010
molar refractivity :28.47 ± 0.3 cm3
parachor :243.1 ± 4.0 cm3
index of refraction :1.437 ± 0.02
surface tension :25.1 ± 3.0 dyne/cm
density :0.830 ± 0.06 g/cm3
polarizability :11.28 ± 0.5 10-24cm3
XlogP : 2.20
XlogP3 : 2.30
molecular weight : 90.1872000 (IUPAC)
formula :C4 H10 S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Frutarom :BUTYL MERCAPTAN
≥99.00%, NI, Kosher
Odor:  Cabbage, Earthy, Onion, Sulphurus
Nanjing :1-Butanethiol
Penta :1-butanethiol
Pfaltz & Bauer :1-Butanethiol
97%
Sigma-Aldrich-SAFC :1-Butanethiol
≥98%
Odor:  alliaceous (onion, garlic)
TCI AMERICA :1-Butanethiol
>97.0%(GC)

organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in propylene glycol.  
sulfury garlic onion egg coffee

properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.84200 to 0.84700 @ 25.00 °C.
pounds per gallon - calc. : 7.006 to 7.048
refractive index :1.44400 to 1.45200 @ 20.00 °C.
melting point :-116.00 °C. @ 760.00 mm Hg
boiling point : 97.00 to 98.40 °C. @ 760.00 mm Hg
vapor pressure :45.50000 mm/Hg @ 25.00 °C.
vapor density :3.1 ( Air = 1 )
flash point : 55.00  °F.  TCC  ( 12.78 °C. )
logP (o/w) : 2.28

safety :
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.
Oral Toxicity(LD50) :
  Gavage-Rat    1500.00  mg/kg
(Fairchild & Stokinger, 1958)

Intraperitoneal-Rat    399.00  mg/kg
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Oral-Mouse    3000.00  mg/kg
"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol.Pg.982, 1986

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Inhalation-Rat  4020.00  ppm/4H
  American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Inhalation-Mouse  2500.00  ppm/4H
  American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.39 (μg/capita/day)
 
recommendation for butyl mercaptan usage levels up to :
 not for fragrance use.
recommendation for butyl mercaptan usage levels up to :
  1.0000 ppm in the flavor.

safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
NIOSH International Chemical Safety Cards :search
NIOSH Pocket Guide :search
NLM Hazardous Substances Data Bank :search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3336
 
WGK Germany :3
 
 
 
 butane-1-thiol
(EINECS) number :203-705-3
RTECS :109-79-5
chemidplus :000109795
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :109-79-5

references :
 butane-1-thiol
fl. number :12.010
jecfa number :511
NIST Chemistry WebBook :1083849002
pubchem :151127

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 bear skunk
1-butane thiol
 butane-1-thiol
1-butanethiol
N-butyl mercaptan
 butyl thioalcohol
 butyl thiol
1-mercaptobutane
 thiobutyl alcohol

soluble in :
 oils, slightly
 water, 597 mg/L @ 20C

(odor and/or flavor) blends with :
 allyl mercaptan
4-aminobutyric acid
 benzyl methyl sulfide
N-(2-(3,4-dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amide
2,5-dimethyl furan
2,5-dimethyl pyrazine
2,6-dimethyl pyrazine
2,4-dimethyl thiazole
 dimethyl trisulfide
2,4-dimethyl-3-oxazoline
 furfuryl isopropyl sulfide
3-mercapto-2-butanone
3-mercapto-2-pentanone
N1-(2-methoxy-4-methyl benzyl)-N2-2(2-(5-methyl pyridin-2-yl)ethyl) oxalamide
 methyl 2-methyl-3-furyl disulfide
2-methyl 3-(methyl thio) furan 10% in triacetin
2-(methyl thio) methyl-2-butenal
3-methyl-2-butane thiol
2-methyl-3-tetrahydrofuran thiol
1,9-nonane dithiol
2-pyridinyl methane thiol
 sulfurol
 sulfuryl acetate
1-(2-thienyl) butanone
2,4,5-trimethyl oxazole

(odor and/or flavor) used in :
 beef
 cheese
 egg
 garlic
 onion

natural occurrence in :
beef
beer
cheese cheddar cheese
egg boiled egg



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