2,3,5-trithiahexane
Suppliers  organoleptics  properties  safety  references    FEMA Index    Home Page
 
Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here.
 
IUPAC name :methyldisulfanyl-methylsulfanylmethane
InChI :InChI=1/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3
InChIKey :MYIOBINSHMEDEY-UHFFFAOYAH
SMILES :CSCSSC
cas number :42474-44-2
fema number :4021
coe number :12198
jecfa number :1299
fl. number :12.198
molar refractivity :39.93 ± 0.3 cm3
parachor :303.4 ± 4.0 cm3
index of refraction :1.580 ± 0.02
surface tension :40.9 ± 3.0 dyne/cm
density :1.169 ± 0.06 g/cm3
polarizability :15.83 ± 0.5 10-24cm3
XlogP : 2.20
molecular weight : 140.2906200 (IUPAC)
formula :C3 H8 S3
BioActivity Analysis :531089
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Need This Molecule?:You can contact the Chemical Sources Association and ask the Sourceress.
organoleptics :
odor type :sulfurous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  		strong sulfureous onion
properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.15700 to 1.16300 @ 25.00 °C.
pounds per gallon - calc. : 9.627 to 9.677
refractive index :1.43600 to 1.44400 @ 20.00 °C.
boiling point : 56.00 to 58.00 °C. @ 8.00 mm Hg
boiling point : 182.00 to 183.00 °C. @ 760.00 mm Hg
vapor pressure :1.12000 mm/Hg @ 25.00 °C.
flash point : 145.00  °F.  TCC  ( 62.78 °C. )
logP (o/w) : 2.42
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.026 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.04 (μg/capita/day)
Structure Class :I
 
recommendation for 2,3,5-trithiahexane fragrance usage levels up to :
 not for fragrance use.
 
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 20. Update in publication number(s) : 21
 average usual ppmaverage maximum ppm
baked goods : 2.0000010.00000
beverages(nonalcoholic) : 0.100000.80000
beverages(alcoholic) : 0.300002.00000
breakfast cereal : --
cheese : 0.100000.20000
chewing gum : 2.0000010.00000
condiments / relishes : 0.100000.20000
confectionery froastings : 0.300002.00000
egg products : 0.300002.00000
fats / oils : 0.300002.00000
fish products : 0.100000.20000
frozen dairy : 0.500006.00000
fruit ices : 0.200001.00000
gelatins / puddings : 0.200001.00000
granulated sugar : --
gravies : 0.300002.00000
hard candy : 0.500002.00000
imitation dairy : 0.100000.20000
instant coffee / tea : 0.100000.80000
jams / jellies : 0.500003.00000
meat products : 0.400005.00000
milk products : 0.200001.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 0.500005.00000
snack foods : 0.500003.00000
soft candy : 0.500003.00000
soups : 0.100001.00000
sugar substitutes : --
sweet sauces : --
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
 
 
 
 
methyldisulfanyl-methylsulfanylmethane
chemidplus :042474442
EPA Substance Registry Services :42474-44-2
dtp/nci :710988
references :
 
methyldisulfanyl-methylsulfanylmethane
fl. number :12.198
jecfa number :1299
NIST Chemistry WebBook :214723098
pubchem :670214
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 ethyl methyl thiomethyl disulfide
(methyl disulfanyl)(methyl sulfanyl) methane
 methyl(methyl thio) methyl disulfide
 methyldisulfanyl-methylsulfanylmethane
soluble in :
 alcohol
 dipropylene glycol
 tracetin
insoluble in :
 water
potential blenders :    note
2-acetyl-2-thiazolineFL
 allyl disulfideFL
 allyl mercaptanFL
 allyl methyl disulfideFL
 allyl methyl sulfideFL
 allyl methyl trisulfideFL
 allyl propyl disulfideFL
 allyl propyl sulfideFL
 allyl propyl trisulfideFL
 allyl sulfideFL
 allyl thiopropionateFL
isoamyl mercaptanFL
 asafetida absoluteFL/FR
 asafetida oilFL/FR
 benzyl mercaptanFL
2,3-butane diolCS
1,3-butane dithiolFL
 butyl mercaptanFL
 coffee difuranFL
 cyclopentyl mercaptanFL
 diallyl polysulfidesFL
 diallyl tetrasulfideFL
 diallyl trisulfideFL
 dicyclohexyl disulfideFL
 diethyl disulfideFL
 diethyl trisulfideFL
 dimethyl disulfideFL
 dimethyl sulfideFL
 dimethyl trisulfideFL/FR
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiolFL
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuranFL
 dipropyl disulfideFL
 dipropyl sulfideFL
 dipropyl trisulfideFL
1,4-dithianeFL
 ethyl 3-(furfuryl thio) propionateFL
 ethyl methyl trisulfideFL
 ethyl propyl disulfideFL
 ethyl propyl trisulfideFL
S-ethyl thioacetateFL
 furfuryl methyl sulfideFL
 furfuryl thiopropionateFL
 garlic oleoresinFL
 heptyl mercaptanFL
 meaty dithianeFL
1-para-menthene-8-thiolFL/FR
3-mercapto-2-methyl pentanalFL
3-mercapto-2-methyl pentanolFL
3-mercapto-2-pentanoneFL
(R*,S*)-2-mercapto-3-butanolFL
 methyl 2-(methyl thio) butyrateFL
 methyl 2-methyl-3-furyl disulfideFL
 methyl 2-thiofuroateFL
 methyl 3-(methyl thio) propionateFL/FR
 methyl 3-mercaptobutanoateFL
2-methyl 5-(methyl thio) furanFL
 methyl propyl disulfideFL
 methyl propyl trisulfideFL
2-(methyl thio) acetaldehydeFL
3-(methyl thio) hexanolFL
2-(methyl thio) methyl-2-butenalFL
3-(methyl thio) propanolFL
 methyl thiomethyl butyrateFL
2-methyl-1-butanolFL/FR
bis(2-methyl-3-furyl) disulfideFL
 onion oilFL
 onion oleoresinFL
 propenyl propyl disulfideFL
isopropyl disulfideFL
 propyl mercaptanFL/FR
isopropyl mercaptanFL
 propyl thioacetateFL
ortho-thiocresolFL
potential uses :
 garlic
 onion
natural occurrence in :    note
 broccoli  
 cabbage cooked cabbage  
 cauliflower  
 cheese camembert cheese  
 hop oil S

information only - not sold by The Good Scents Company.


Please share your Information / Comments.

Your email Address:


Top of Page          The Good Scents Company Home
Copyright © 1980-2010 The Good Scents Company Disclaimer Privacy Policy
Html Last modified 02/21/2010