3-(methyl thio) methyl thiophene
 
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IUPAC name :3-[(methylsulfanyl)methyl]thiophene
InChI :InChI=1/C6H8S2/c1-7-4-6-2-3-8-5-6/h2-3,5H,4H2,1H3
InChIKey :YWUFGNXATBTVEB-UHFFFAOYAB
SMILES :CSCc1ccsc1
cas number :61675-72-7
fema number :4184
jecfa number :1765
fl. number :15.126
molar refractivity :42.18 ± 0.3 cm3
parachor :317.6 ± 4.0 cm3
index of refraction :1.585 ± 0.02
surface tension :40.8 ± 3.0 dyne/cm
density :1.147 ± 0.06 g/cm3
polarizability :16.72 ± 0.5 10-24cm3
molecular weight : 144.2577200
formula :C6 H8 S2
 
 
export tariff code :unspecified
fda reg :unspecified
 

organoleptics :
odor description :
cooked roasted dairy

properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.52200 to 1.52500 @ 25.00 °C.
pounds per gallon - calc. :12.665 to 12.690
refractive index :1.58000 to 1.59500 @ 20.00 °C.
boiling point : 210.00 to 211.00 °C. @ 760.00 mm Hg
logp : 2.24

safety :
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
flash point ( Deg. F. ) : 171.00  °F.  TCC  ( 77.22 °C. )
recommendation for 3-(methyl thio) methyl thiophene 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 : 22.
4184 average usual ppmaverage maximum ppm
baked goods : 0.020000.20000
beverages(nonalcoholic) : --
beverages(alcoholic) : --
breakfast cereal : --
cheese : 0.005000.05000
chewing gum : --
condiments / relishes : 0.005000.05000
confectionery froastings : --
egg products : --
fats / oils : 0.010000.10000
fish products : --
frozen dairy : --
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : 0.010000.10000
hard candy : --
imitation dairy : 0.010000.10000
instant coffee / tea : --
jams / jellies : --
meat products : 0.005000.05000
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : 0.005000.05000
reconstituted vegetables : 0.005000.05000
seasonings / flavors : 0.050000.50000
snack foods : 0.010000.10000
soft candy : --
soups : 0.005000.05000
sugar substitutes : --
sweet sauces : --

safety links :
 
 
chemidplus :61675-72-7
EPA Substance Registry Services :61675-72-7
NLM Chemical Carcinogenesis Research Information System :61675-72-7
NLM Developmental and Reproductive Toxicity :61675-72-7
NLM Env. Mutagen Info. Center :61675-72-7
NLM GENetic TOXicology :61675-72-7
EPI System :view

other :

references :
jecfa number :1765
fl. number :15.126
pubchem :61675-72-7
synonyms :
3-methyl sulfanyl methyl thiophene
3-(methyl thio) methyl thiophene
3-(methylthio)methylthiophene

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 acetoin
 acetyl nonyryl
5-acetyl-2,3-dihydro-1,4-thiazine
S-allyl-laevo-cysteine
 butyl butyryl lactate
isobutyl methyl ketone
2-butyl-2-butenal
 butyric acid
 coconut decanone
 dairy lactone
delta-decalactone
3,6-diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture
2,5-dithiahexane
2-ethyl butyric acid
3-(ethyl thio) butanol
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazoline
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazoline
 heptanal 2,3-butane diol acetal
 lactoyl ethanolamine
 lactoyl ethanolamine phosphate
 methyl (Z)-5-octenoate
3-methyl crotonic acid
4-methyl octanoic acid
(±)-3-(methyl thio) heptanal
S-(methyl thio) propionate
2-methyl-1-methyl thio-2-butene
 nonanoic acid
delta-octalactone
gamma-octalactone
1-phenyl-3(5)-propyl pyrazole
3-isopropenyl pentane dioic acid
 propionic acid
 propyl 2-mercaptopropionate
 pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
delta-tetradecalactone
2-tridecanone
2,4,6-trithiaheptane 10% in triacetin
 vanillic acid

(odor and/or flavor) used in :
 beef roasted beef
 butter
 chicory root
 chocolate cacao
 cream
 cream ice cream
 cream sour cream
 custard
 dairy
 ghee
 meat roasted meat
 milk
 milk buttermilk
 milk malted milk
 nut roasted
 roasted
 yogurt

natural occurrence in :
not found in nature



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Html Last modified 11/25/2008