2,4,6-trithiaheptane 10% in triacetin

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IUPAC name :

methylsulfanyl-(methylsulfanylmethylsulfanyl)methane

InChI :

InChI=1/C4H10S3/c1-5-3-7-4-6-2/h3-4H2,1-2H3

InChIKey :

PQFOEUXAUYRCAY-UHFFFAOYAP

SMILES :

CSCSCSC

cas number :	6540-86-9
fema number :	4214
jecfa number :	1684
fl. number :	12.240
molar refractivity :	44.57 ± 0.3 cm3
parachor :	343.2 ± 4.0 cm3
index of refraction :	1.566 ± 0.02
surface tension :	40.0 ± 3.0 dyne/cm
density :	1.130 ± 0.06 g/cm3
polarizability :	17.66 ± 0.5 10-24cm3
molecular weight :	154.3172000
formula :	C4 H10 S3

IUPAC name :

1,3-diacetyloxypropan-2-yl acetate

InChI :

InChI=1/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

InChIKey :

URAYPUMNDPQOKB-UHFFFAOYAH

SMILES :

CC(=O)OCC(COC(=O)C)OC(=O)C

(EINECS) number :	203-051-9
cas number :	102-76-1
fema number :	2007
jecfa number :	920
molar refractivity :	49.02 ± 0.3 cm3
parachor :	461.7 ± 4.0 cm3
index of refraction :	1.434 ± 0.02
surface tension :	36.4 ± 3.0 dyne/cm
density :	1.161 ± 0.06 g/cm3
polarizability :	19.43 ± 0.5 10-24cm3
xlogp :	0.30
molecular weight :	218.2038600
formula :	C9 H14 O6
BioActivity Analysis :	71024

export tariff code :

unspecified

fda reg :

unspecified

organoleptics :

odor type :

sulfurous

odor strength :

high ,
recommend smelling in a 0.01 % solution or less

odor description :
at 0.01 % in propylene glycol.

sulfurous cooked roasted

properties :

appearence :

colorless to pale yellow clear liquid

assay :

10.00 to 100.00 %

Food Chemicals Codex Listed :

boiling point :

250.00 to 255.00 °C. @ 760.00 mm Hg

logp :

2.29

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

flash point ( Deg. F. ) :

199.00 °F. TCC ( 92.78 °C. )

recommendation for 2,4,6-trithiaheptane 10% in triacetin 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.

4214

average usual ppm

average maximum ppm

baked goods :

0.20000

2.00000

beverages(nonalcoholic) :

beverages(alcoholic) :

breakfast cereal :

cheese :

0.05000

0.50000

chewing gum :

condiments / relishes :

0.05000

0.50000

confectionery froastings :

egg products :

fats / oils :

0.10000

1.00000

fish products :

frozen dairy :

fruit ices :

gelatins / puddings :

granulated sugar :

gravies :

0.10000

1.00000

hard candy :

imitation dairy :

0.10000

1.00000

instant coffee / tea :

jams / jellies :

meat products :

0.05000

0.50000

milk products :

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

0.05000

0.50000

reconstituted vegetables :

0.05000

0.50000

seasonings / flavors :

0.50000

5.00000

snack foods :

0.10000

1.00000

soft candy :

soups :

0.05000

0.50000

sugar substitutes :

sweet sauces :

safety links :

chemidplus :

6540-86-9

EPA Substance Registry Services :

6540-86-9

NLM Chemical Carcinogenesis Research Information System :

6540-86-9

NLM Developmental and Reproductive Toxicity :

6540-86-9

NLM Env. Mutagen Info. Center :

6540-86-9

NLM GENetic TOXicology :

6540-86-9

dtp/nci :

710986

(EINECS) number :

203-051-9

RTECS :

AK3675000 for 102-76-1

chemidplus :

000102761

EPA Substance Registry Services :

102-76-1

NLM Chemical Carcinogenesis Research Information System :

102-76-1

NLM Developmental and Reproductive Toxicity :

102-76-1

NLM Env. Mutagen Info. Center :

102-76-1

NLM GENetic TOXicology :

102-76-1

dtp/nci :

4796

EPI System :

view

other :

references :

jecfa number :

fl. number :

pubchem :

jecfa number :

pubchem :

NIST Chemistry WebBook :

3711108957

synonyms :
bis-	methyl sulfanyl methyl sulfide 10% in triacetin
bis-(	methyl sulfanyl methyl) sulfide 10% in triacetin
bis-(	methyl thiomethyl) sulfide 10% in triacetin
2,4,6-	trithiaheptane 10% in triacetin
soluble in :
	alcohol
	triacetin
insoluble in :
	water
(odor and/or flavor) blends with :
	acetyl ethyl carbinol
5-	acetyl-2,3-dihydro-1,4-thiazine
S-	allyl-laevo-cysteine
(E)-	benzyl tiglate
1,2-	butane dithiol
	butyl lactate
	butyl laevo-lactate
2-	butyl-2-butenal
(E)-2-	decen-1-al
1-	decen-3-ol
	dibenzyl ether
3,6-	diethyl-1,2,4,5-tetrathiane and 3,5-diethyl-1,2,4-trithiolane mixture
	dimethyl sulfoxide
	dimethyl trisulfide
6,8-	dimethyl-2-nonanol
(Z+E)-2,5-	dimethyl-3-tetrahydrofuran thiol
(Z+E)-2,5-	dimethyl-3-thioacetoxytetrahydrofuran
2-	ethyl benzene thiol
3-(	ethyl thio) butanol
5-	ethyl-2-methyl pyridine
(Z+E)-5-	ethyl-4-methyl-2-(2-butyl) thiazoline
(Z+E)-5-	ethyl-4-methyl-2-(2-methyl propyl) thiazoline
	furfuryl mercaptan
	herbal pyran
(Z)-3-	hexen-1-yl tiglate
	lactoyl ethanolamine
	lactoyl ethanolamine phosphate
	leaf acetal
	melon acetal
(R,S)-2-	mercapto-3-butanol
2-	mercaptopropionic acid
	methyl 2-furoate
	methyl laurate
(±)-3-(	methyl thio) heptanal
tris(	methyl thio) methane
3-(	methyl thio) methyl thiophene
1-(	methyl thio)-2-butanone
	methyl thiol isovalerate
2-	methyl-1-methyl thio-2-butene
2-	naphthyl mercaptan
(Z)-3-	nonen-1-ol
1-	nonen-3-ol
	nonyl octanoate
1,8-	octane dithiol
3-	octanol
3-	octanone
3-	octen-2-ol
(3R)-1-	octen-3-ol
1-	octen-3-one
1-	octen-3-yl butyrate
2-	octen-4-one
	octyl 2-furoate
	octyl acetate
	octyl propionate
(E)-2-	penten-1-ol
2-	pentyl-1-buten-3-one
	phenethyl butyl ether
	phenethyl furoate
	phenyl acetaldehyde dimethyl acetal
2-	phenyl propionaldehyde dimethyl acetal
2-	phenyl propionaldehyde ethylene glycol acetal
1-	phenyl-3(5)-propyl pyrazole
3-iso	propenyl pentane dioic acid
	propyl 2-mercaptopropionate
	pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
(odor and/or flavor) used in :
	meat
	mushroom
natural occurrence in :
	truffle white truffle

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