2,3-butane dithiol
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IUPAC name :butane-2,3-dithiol
InChI :InChI=1/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3
InChIKey :TWWSEEHCVDRRRI-UHFFFAOYAC
SMILES :CC(C(C)S)S
cas number :4532-64-3
(EINECS) number :224-870-8
fema number :3477
coe number :725
jecfa number :539
fl. number :12.022
molar refractivity :36.29 ± 0.3 cm3
parachor :289.7 ± 4.0 cm3
index of refraction :1.499 ± 0.02
surface tension :30.3 ± 3.0 dyne/cm
density :0.990 ± 0.06 g/cm3
polarizability :14.38 ± 0.5 10-24cm3
XlogP : 2.10
XlogP3-AA : 1.70
molecular weight : 122.2522000 (IUPAC)
formula :C4 H10 S2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Fleurchem :2,3-butanedithiol
Penta :2,3-butanedithiol
Sigma-Aldrich-SAFC :2,3-Butanedithiol
≥99%, Kosher, FG
TCI AMERICA :2,3-Butanedithiol
>98.0%(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.  
meaty beefy

properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.99500 to 0.99700 @ 20.00 °C.
pounds per gallon - calc. : 8.289 to 8.306
refractive index :1.51700 to 1.52700 @ 20.00 °C.
boiling point : 86.00 to 87.00 °C. @ 50.00 mm Hg
boiling point : 69.00 to 70.00 °C. @ 28.00 mm Hg
flash point : 126.00  °F.  TCC  ( 52.22 °C. )
logP (o/w) : 2.00

safety :
most important hazard(s) :Xn - Harmful.
  R 10 - Flammable.
R 22 - Harmful 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 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.
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) :0.049 (μg/capita/day)
 
recommendation for 2,3-butane dithiol usage levels up to :
 not for fragrance use.

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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3336
 
WGK Germany :3
 
 
 
 butane-2,3-dithiol
(EINECS) number :224-870-8
chemidplus :004532643
EPA Substance Registry Services :4532-64-3

references :
 butane-2,3-dithiol
fl. number :12.022
jecfa number :539
NIST Chemistry WebBook :4532643
pubchem :203996

other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 butane-2,3-dithiol
2,3-butanedithiol
2,3-dimercaptobutane
 dithione

soluble in :
 alcohol
 fats

insoluble in :
 water

(odor and/or flavor) blends with :
 benzyl methyl sulfide
2,5-dimethyl furan
2,5-dimethyl pyrazine
2,6-dimethyl pyrazine
2,4-dimethyl thiazole
2,6-dimethyl thiophenol
3,7-dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide
2,4-dimethyl-3-oxazoline
2,5-dimethyl-3-thiofuroyl furan
1,1-ethane dithiol 1% in ethanol
3-mercapto-2-butanone
2-mercapto-3-pentanone
 methyl 2-methyl-3-furyl disulfide
2-methyl 3-(methyl thio) furan 10% in triacetin
2-methyl-1-methyl thio-2-butene
3-methyl-2-butane thiol
2-methyl-3-(methyl thio) pyrazine
bis(2-methyl-3-furyl) disulfide
S-(2-methyl-3-furyl) ethane thioate
3-((2-methyl-3-furyl)thio)-4-heptanone
2-methyl-3-tetrahydrofuran thiol
 nutty thiazole
 propyl 2-mercaptopropionate
2-pyridinyl methane thiol
 roasted butanol
 sulfurol
 sulfuryl acetate
 thialdine
1-(2-thienyl) butanone
2,4,5-trimethyl oxazole

(odor and/or flavor) used in :
 beef
 coffee
 egg
 garlic
 onion
 pork
 roasted
 salami

natural occurrence in :
not found in nature



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