dibutyl sulfide
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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
cas number :544-40-1
(EINECS) number :208-870-5
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 (IUPAC)
formula :C8 H18 S
BioActivity Analysis :48415250
NMR Predictor :Predict
 
 
export tariff code :2930.90
fda reg :172.515
Suppliers :
Berje :Dibutyl Sulfide
Endeavour :n-Butyl sulphide
99%
Frutarom :BUTYL SULPHIDE (DIBUTYL SULPHIDE)
≥99.00%, NI, Kosher
Odor:  Alliaceous, Green, Violet.
Suggested Uses: Fish, Mushroom, Savoury, Vegetables
Hofmen :Dibutyl sulfide
Penta :dibutyl sulfide
SAFC Global® :Butyl sulfide
≥95%, Kosher
Odor:  green; herbaceous; alliaceous (onion, garlic).
Treatt :Dibutyl sulphide
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
Luebke, William tgsc, (1989)
odor sample from :International Flavors & Fragrances Inc.
odor description:
at 1.00 %.  		Onion garlic, horseradish, rubbery, savory and vegetative.
Mosciano, Gerard P&F 24, No. 2, 49, (1999)
taste description:
at 5.00 ppm.  		Green, vegetative, onion garlic, horseradish, savory.
Mosciano, Gerard P&F 24, No. 2, 49, (1999)
substantivity :20  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.83400 to 0.84300 @ 20.00 °C.
pounds per gallon - calc. : 6.948 to 7.023
refractive index :1.44800 to 1.45800 @ 20.00 °C.
melting point : -76.00 °C. @ 760.00 mm Hg
boiling point : 187.00 to 189.00 °C. @ 760.00 mm Hg
vapor pressure :1.20000 mm/Hg @ 25.00 °C.
vapor density :5.07 ( Air = 1 )
flash point : 165.00  °F.  TCC  ( 73.89 °C. )
logP (o/w) : 3.87
safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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 37/39 - Wear suitable gloves and eye/face protection.
Human experience : 8 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    2220.00  mg/kg
(Moreno, 1975g)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :2.30 (μg/capita/day)
 
recommendation for dibutyl sulfide fragrance usage levels up to :
  0.1000 % in the fragrance concentrate.
recommendation for dibutyl sulfide flavor 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
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
1-butylsulfanylbutane
(EINECS) number :208-870-5
RTECS :ER6417000 for cas# 544-40-1
chemidplus :000544401
EPA Substance Registry Services :544-40-1
dtp/nci :8460
references :
 
1-butylsulfanylbutane
fl. number :12.007
jecfa number :455
NIST Chemistry WebBook :4206205681
pubchem :154305
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 butyl monosulfide
 butyl sulfide
 butyl thiobutane
1-butylsulfanylbutane
 dibutyl thioether
5-thianonane
1,1'-thiobis(butane)
1,1'-thiobisbutane
soluble in :
 alcohol
 ethyl ether
 water, 39.4 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
isoamyl heptanoateFL/FR
 bark carbaldehydeFR
 butyl heptanoateFL/FR
sec-butyl-3-methyl but-2-ene thioateFL
3,7-dimethyl-6-octenoic acidFL
2-ethyl pyridineFL
3-(2-furyl) acroleinFL
 geranium concreteFR
 geranyl octanoateFL/FR
 gingergrass oilFR
(Z)-3-hepten-1-olFL/FR
3-hepten-2-oneFL/FR
2-heptenoic acidFL
 heptyl heptanoateFL/FR
 hexanal dihexyl acetalFL
(Z)-3-hexen-1-alFL/FR
(Z)-3-hexenoic acidFL
 lilac acetaldehydeFL/FR
 litsea cubeba oilFL/FR
3-(methyl thio) hexanalFL
2-methyl-2-penten-1-alFL/FR
 mimosa absoluteFL/FR
 oakmoss resinFR
(E,E)-3,5-octadien-2-oneFL
 prenyl ethyl etherFL/FR
 propylene acetalFL/FR
3,5,5-trimethyl hexanolFL/FR
potential uses :
 cabbage
 fish
 floral
 fruit tropical fruit
 green
 herbal
 rose
 rose geranium
 vegetable
 violet leaf
natural occurrence in :    note
 beef cooked beef  
 cabbage raw cabbage  
 mushroom  

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