2,3,5-trithiahexane
 
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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
formula :C3 H8 S3
BioActivity Analysis :531089
 
 
fda reg :unspecified h. number :unspecified
 
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 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.15700 - 1.16300 @ 25.00 °C.
pounds per gallon - calc. : 9.627 to 9.677
refractive index :1.43600 - 1.44400 @ 20.00 °C.
boiling point : 56.00 - 58.00 °C. @ 8.00 mm Hg
boiling point : 182.00 - 183.00 °C. @ 760.00 mm Hg
logp : 2.42
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 145.00  °F.  TCC  ( 62.78 °C. )
  
recommendation for 2,3,5-trithiahexane 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).
publication number : 20. Updated in publication number(s) : 21
4021 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 links : 
chemidplus :042474442
epa-srs :42474-44-2
dtp/nci :710988
  
other : 
 
references : 
jecfa number :1299
fl. number :12.198
pubchem :670214
NIST Chemistry WebBook :214723098
  
synonyms :
 ethyl methyl thiomethyl disulfide
(methyl disulfanyl)(methyl sulfanyl) methane
 methyl(methyl thio) methyl disulfide
2,3,5-trithiahexane
soluble in :
 alcohol
 dipropylene glycol
 tracetin
insoluble in :
 water
(odor and/or flavor) blends with :
2-acetyl-2-thiazoline
 allyl disulfide
 allyl mercaptan
 allyl methyl disulfide
 allyl methyl sulfide
 allyl methyl trisulfide
 allyl propyl disulfide
 allyl propyl sulfide
 allyl propyl trisulfide
 allyl sulfide
 allyl thiopropionate
isoamyl mercaptan
 asafetida absolute
 asafetida oil
 benzyl mercaptan
2,3-butane diol
1,3-butane dithiol
 butyl mercaptan
 coffee difuran
 cyclopentyl mercaptan
 diallyl polysulfides
 diallyl tetrasulfide
 diallyl trisulfide
 dicyclohexyl disulfide
 diethyl disulfide
 diethyl trisulfide
 dimethyl disulfide
 dimethyl sulfide
 dimethyl trisulfide
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiol
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuran
 dipropyl disulfide
 dipropyl sulfide
 dipropyl trisulfide
1,4-dithiane
 ethyl 3-(furfuryl thio) propionate
 ethyl methyl trisulfide
 ethyl propyl disulfide
 ethyl propyl trisulfide
S-ethyl thioacetate
 furfuryl methyl sulfide
 furfuryl thiopropionate
 garlic oleoresin
 heptyl mercaptan
 meaty dithiane
1-para-menthene-8-thiol
3-mercapto-2-methyl pentanal
3-mercapto-2-methyl pentanol
3-mercapto-2-pentanone
(R*,S*)-2-mercapto-3-butanol
 methyl 2-(methyl thio) butyrate
 methyl 2-methyl-3-furyl disulfide
 methyl 2-thiofuroate
 methyl 3-(methyl thio) propionate
 methyl 3-mercaptobutanoate
2-methyl 5-(methyl thio) furan
 methyl propyl disulfide
 methyl propyl trisulfide
2-(methyl thio) acetaldehyde
3-(methyl thio) hexanol
2-(methyl thio) methyl-2-butenal
3-(methyl thio) propanol
 methyl thiomethyl butyrate
2-methyl-1-butanol
bis(2-methyl-3-furyl) disulfide
 onion oil
 onion oleoresin
 propenyl propyl disulfide
isopropyl disulfide
 propyl mercaptan
isopropyl mercaptan
 propyl thioacetate
ortho-thiocresol
(odor and/or flavor) used in :
 garlic
 onion
natural occurrence in :
broccoli
cabbage cooked cabbage
cauliflower
cheese camembert cheese
hop oil



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