dibutyl sulfide
Notes :
Floral top notes.
 
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IUPAC name :1-butylsulfanylbutane
InChI :InChI=1/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
InChIKey :HTIRHQRTDBPHNZ-UHFFFAOYAZ
SMILES :CCCCSCCCC
(EINECS) number :208-870-5
cas number :544-40-1
beilstein number :1732829
fema number :2215
coe number :484
jecfa number :455
fl. number :12.007
molar refractivity :47.10 ± 0.3 cm3
parachor :401.0 ± 4.0 cm3
index of refraction :1.452 ± 0.02
surface tension :27.8 ± 3.0 dyne/cm
density :0.838 ± 0.06 g/cm3
polarizability :18.67 ± 0.5 10-24cm3
xlogp : 3.90
molecular weight : 146.2935200
formula :C8 H18 S
BioActivity Analysis :48415250
 
 
fda reg :172.515 h. number :2930.90
organoleptics : 
odor type :alliaceous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in dipropylene glycol.  
green grassy violet-leaf herbal rose geranium
taste description³ :at 5.00 ppm.  
Green, vegetative, onion garlic, horseradish, savory.
substantivity :20  Hour(s)
properties : 
appearence :colorless to pale yellow clear liquid
assay : 99.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.83400 - 0.84300 @ 20.00 °C.
pounds per gallon - calc. : 6.948 to 7.023
refractive index :1.44800 - 1.45800 @ 20.00 °C.
melting point : -76.00 °C. @ 760.00 mm Hg
boiling point : 188.00 - 189.00 °C. @ 760.00 mm Hg
logp : 4.08
safety : 
Oral Toxicity(LD50) : Oral-Rat    2220.00  mg/kg    
Dermal Toxicity(LD50) : Skin-Rabbit  >5.00  gm/kg    
  
flash point ( Deg. F. ) : 165.00  °F.  TCC  ( 73.89 °C. )
  
recommendation for dibutyl sulfide usage levels up to :
  0.1000 % in the fragrance concentrate.
  
recommendation for dibutyl sulfide usage levels up to :
  1.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :208-870-5
rtecs :ER6417000 for 544-40-1
chemidplus :000544401
epa-srs :544-40-1
dtp/nci :8460
  
other : 
 
references : 
pubchem :154305
NIST Chemistry WebBook :4206205681
  
reference : Mosciano, Gerard P&F 24, No. 2, 49, (1999)³
synonyms :
 butyl monosulfide
 butyl sulfide
 butyl thiobutane
 dibutyl sulfide
 dibutyl thioether
5-thianonane
1,1'-thiobis(butane)
1,1'-thiobisbutane
soluble in :
 alcohol
 ethyl ether
 water, 39 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) blends with :
 chloranthus spicatus absolute
(odor and/or flavor) used in :
 cabbage
 fish
 floral
 fruit tropical fruit
 green
 herbal
 rose
 rose geranium
 vegetable
 violet leaf
natural occurrence in :
beef cooked beef
cabbage raw cabbage
mushroom



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