diallyl trisulfide
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IUPAC name :3-prop-2-enylsulfanyldisulfanylprop-1-ene
InChI :InChI=1/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
InChIKey :UBAXRAHSPKWNCX-UHFFFAOYAC
SMILES :C=CCSSSCC=C
cas number :2050-87-5
(EINECS) number :218-107-8
beilstein number :1745734
fema number :3265
coe number :486
jecfa number :587
fl. number :12.009
molar refractivity :53.28 ± 0.3 cm3
parachor :400.8 ± 4.0 cm3
index of refraction :1.581 ± 0.02
surface tension :39.7 ± 3.0 dyne/cm
density :1.116 ± 0.06 g/cm3
polarizability :21.12 ± 0.5 10-24cm3
XlogP : 2.50
molecular weight : 178.3386000 (IUPAC)
formula :C6 H10 S3
BioActivity Analysis :505525
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Frutarom :DIALLYL TRISULPHIDE
35% to 40%, NI, Kosher
Odor:  Alliaceous, Green, Onion.
Suggested Uses: Garlic, Onion, Savoury, Tropical Fruits, Vegetables
Jiangyin Healthway :Diallyl trisulfide
Penta :diallyl trisulfide
Treatt :Diallyl trisulphide
organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  		garlic onion
properties :
appearence :yellow clear liquid
assay : 35.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.13500 to 1.17000 @ 25.00 °C.
pounds per gallon - calc. : 9.444 to 9.736
refractive index :1.60000 to 1.62000 @ 20.00 °C.
boiling point : 112.00 to 120.00 °C. @ 16.00 mm Hg
boiling point : 95.00 to 97.00 °C. @ 5.00 mm Hg
vapor density :6.1 ( Air = 1 )
flash point : 145.00  °F.  TCC  ( 62.78 °C. )
logP (o/w) : 4.59
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 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) : 
  Oral-Mouse   [sex: M,F]  100.00 - 400.00  mg/kg
(Moran et al., 1980)

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.50 (μg/capita/day)
 
recommendation for diallyl trisulfide fragrance 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
Chemical Carcinogenesis Research Information System :Search
AIDS Citations :Search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
3-prop-2-enylsulfanyldisulfanylprop-1-ene
(EINECS) number :218-107-8
chemidplus :002050875
EPA Substance Registry Services :2050-87-5
dtp/nci :651936
references :
 
3-prop-2-enylsulfanyldisulfanylprop-1-ene
fl. number :12.009
jecfa number :587
NIST Chemistry WebBook :199037479
pubchem :159574
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 allyl trisulfide
 di-2-propenyl trisulfide
3-prop-2-enylsulfanyldisulfanylprop-1-ene
soluble in :
 ether
insoluble in :
 alcohol
 water
potential blenders :    note
 allyl disulfideFL
 allyl mercaptanFL
 allyl methyl sulfideFL
 allyl methyl trisulfideFL
 allyl propyl sulfideFL
 allyl propyl trisulfideFL
 allyl sulfideFL
 allyl thiopropionateFL
 asafetida absoluteFL/FR
 butyl mercaptanFL
 cyclopentyl mercaptanFL
 diallyl polysulfidesFL
 diallyl tetrasulfideFL
 diethyl trisulfideFL
 dipropyl sulfideFL
 dipropyl trisulfideFL
1,4-dithianeFL
 ethyl 3-(furfuryl thio) propionateFL
 ethyl methyl trisulfideFL
S-ethyl thioacetateFL
 furfuryl methyl sulfideFL
 furfuryl thiopropionateFL
 garlic oleoresinFL
(R*,S*)-2-mercapto-3-butanolFL
 methyl 3-(methyl thio) propionateFL/FR
2-methyl 5-(methyl thio) furanFL
 methyl propyl trisulfideFL
2-(methyl thio) acetaldehydeFL
3-(methyl thio) hexanolFL
 propyl thioacetateFL
ortho-thiocresolFL
potential uses :
 garlic
natural occurrence in :    note
 garlic oil S
 onion S

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