1,2-butane dithiol
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Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :butane-1,2-dithiol
InChI :InChI=1/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3
InChIKey :LFTMJBWNOFFSRW-UHFFFAOYAK
SMILES :CCC(CS)S
cas number :16128-68-0
(EINECS) number :240-290-8
fema number :3528
coe number :11909
jecfa number :537
fl. number :12.072
molar refractivity :36.33 ± 0.3 cm3
parachor :292.3 ± 4.0 cm3
index of refraction :1.502 ± 0.02
surface tension :31.8 ± 3.0 dyne/cm
density :0.993 ± 0.06 g/cm3
polarizability :14.40 ± 0.5 10-24cm3
XlogP : 2.20
XlogP3-AA : 1.80
molecular weight : 122.2522000 (IUPAC)
formula :C4 H10 S2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Nanjing :1,2-butanedithiol
Penta :1,2-butanedithiol
Pfaltz & Bauer :1,2-Butanedithiol
95%

organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in propylene glycol.  
sulfur roasted meat

properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.03900 @ 20.00 °C.
refractive index :1.52100 to 1.53100 @ 20.00 °C.
boiling point : 77.00 °C. @ 28.00 mm Hg
flash point : 142.00  °F.  TCC  ( 61.11 °C. )
logP (o/w) : 2.19

safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :ND (μg/capita/day)
 
recommendation for 1,2-butane dithiol usage levels up to :
 not for fragrance use.
recommendation for 1,2-butane dithiol 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
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 butane-1,2-dithiol
(EINECS) number :240-290-8
chemidplus :016128680
EPA Substance Registry Services :16128-68-0

references :
 butane-1,2-dithiol
fl. number :12.072
jecfa number :537
NIST Chemistry WebBook :585304368
pubchem :198222

other :
synonyms :
 butane-1,2-dithiol
1,2-butanedithiol
1,2-dimercaptobutane
1,2-dithiolbutane
1-ethyl-1,2-ethane dithiol

soluble in :
 fats

insoluble in :
 water

(odor and/or flavor) blends with :
4-acetyl-2-methyl pyrimidine
4-allyl-2,6-dimethoxyphenol
 amyl mercaptan
 bacon dithiazine
 benzothiazole
1,3-butane dithiol
2,3-butane dithiol
2-(2-butyl)-4,5-dimethyl-3-thiazoline
 coffee difuran
 cyclopropyl (E,Z)-2,6-nonadienamide
(E,E)-2,4-decadien-1-al
2,5-diethyl thiazole
3,5-diethyl-2-methyl pyrazine
2,5-diethyl-3-methyl pyrazine
 difurfuryl sulfide
2,5-dihydroxy-1,4-dithiane
N-(2,4-dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
N-(2-(3,4-dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amide
2,5-dimethyl furan
 dimethyl tetrasulfide
2,6-dimethyl thiophenol
 dimethyl trisulfide
4,5-dimethyl-2-ethyl-3-thiazoline
3,7-dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide
2,6-dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone
2,5-dimethyl-3-furan thiol
bis(2,5-dimethyl-3-furyl) disulfide
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiol
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuran
2,5-dimethyl-3-thiofuroyl furan
1,1-ethane dithiol 1% in ethanol
2-ethoxythiazole
 ethyl (E,Z)-2,6-nonadienamide
S-ethyl 2-acetyl aminoethane thioate
 ethyl 3-mercaptopropionate
 ethyl 4-(acetyl thio) butyrate
S-ethyl thioacetate
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazoline
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazoline
 furfuryl isopropyl sulfide
4-furfuryl thio-2-pentanone
N-(heptan-4-yl)benzo(D)(1,3)dioxole-5-carboxamide
1,6-hexane dithiol
 hexyl mercaptan
 massoia bark oil
 massoia lactone
 meaty dithiane
4-mercapto-2-pentanone 1% in acetoin
(R*,S*)-2-mercapto-3-butanol
2-mercapto-3-pentanone
2-mercaptomethyl pyrazine
2-mercaptopropionic acid
N1-(2-methoxy-4-methyl benzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
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
4-methyl 4-mercaptopentan-2-one 1% in pg
 methyl dihydrofuran thiol
4-methyl nonanoic acid
2-methyl pyrazine
2-methyl thiazolidine
2-(methyl thio) ethanol
3-(methyl thio) propanol
12-methyl tridecanal
2-methyl-1-methyl thio-2-butene
3-methyl-2-butane thiol
2-methyl-3-,5 or 6-(furfuryl thio) pyrazine
2-methyl-3-(methyl thio) pyrazine
2-methyl-3-furyl tetrasulfide
bis(2-methyl-3-furyl) disulfide
S-(2-methyl-3-furyl) ethane thioate
3-((2-methyl-3-furyl)thio)-4-heptanone
4-((2-methyl-3-furyl)thio)-5-nonanone
2-methyl-3-tetrahydrofuran thiol
2-naphthyl mercaptan
1,9-nonane dithiol
 nutty thiazole
1,8-octane dithiol
 peanut dithiazine
4-penten-1-yl acetate
1-phenethyl mercaptan
1,3-propane dithiol
2-propionyl-2-thiazoline
 propyl 2-mercaptopropionate
 propyl 2-methyl-3-furyl disulfide
isopropyl disulfide
isopropyl mercaptan
 pyrazinyl ethane thiol
2-pyridinyl methane thiol
 pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
 roasted butanol
 rum ether
 sulfuryl acetate
3-tetrahydrothiophenone
 thialdine
3-thienyl mercaptan
1-(2-thienyl) butanone
ortho-thiocresol
 thioguaiacol
 tyramine

(odor and/or flavor) used in :
 meat

natural occurrence in :
not found in nature



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