ethyl 3-mercaptobutyrate 156472-94-5

ethyl 3-mercaptobutyrate

organoleptics properties safety references FEMA Index Home Page

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IUPAC name :

ethyl 3-sulfanylbutanoate

InChI :

InChI=1/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3

InChIKey :

FPBCNQQYLDBWMH-UHFFFAOYAF

SMILES :

CCOC(=O)CC(C)S

cas number :	156472-94-5
fema number :	3977
jecfa number :	1294
fl. number :	12.255
molar refractivity :	39.47 ± 0.3 cm3
parachor :	344.8 ± 4.0 cm3
index of refraction :	1.455 ± 0.02
surface tension :	31.5 ± 3.0 dyne/cm
density :	1.018 ± 0.06 g/cm3
polarizability :	15.64 ± 0.5 10-24cm3
XlogP :	1.50
molecular weight :	148.2232800
formula :	C6 H12 O2 S
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

organoleptics :

odor type :

sulfurous

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description :
at 0.10 % in dipropylene glycol.

roasted sweet sour

properties :

appearence :

colorless clear liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.01100 to 1.02100 @ 20.00 °C.

pounds per gallon - calc. :

8.422 to 8.506

refractive index :

1.44800 to 1.45300 @ 20.00 °C.

boiling point :

188.00 °C. @ 760.00 mm Hg

acid value :

2.00 max. KOH/g

flash point :

157.00 °F. TCC ( 69.44 °C. )

logP (o/w) :

1.75

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

3.40 (μg/capita/day)

Maximised Survey-derived Daily Intakes (MSDI-USA) :

4.00 (μg/capita/day)

recommendation for ethyl 3-mercaptobutyrate 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

average usual ppm

average maximum ppm

baked goods :

0.50000

1.00000

beverages(nonalcoholic) :

0.20000

0.40000

beverages(alcoholic) :

0.20000

0.40000

breakfast cereal :

cheese :

chewing gum :

1.00000

2.00000

condiments / relishes :

0.20000

0.40000

confectionery froastings :

egg products :

fats / oils :

fish products :

frozen dairy :

0.30000

0.60000

fruit ices :

gelatins / puddings :

0.30000

0.60000

granulated sugar :

gravies :

0.20000

0.40000

hard candy :

0.40000

0.80000

imitation dairy :

0.20000

0.40000

instant coffee / tea :

0.20000

0.40000

jams / jellies :

meat products :

milk products :

0.20000

0.40000

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

snack foods :

soft candy :

0.30000

0.60000

soups :

0.20000

0.40000

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

ethyl 3-sulfanylbutanoate

chemidplus :

156472-94-5

EPA Substance Registry Services :

156472-94-5

references :

ethyl 3-sulfanylbutanoate

fl. number :

12.255

jecfa number :

1294

pubchem :

44932097

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
(±)-	ethyl 3-mercaptobutyrate
	ethyl 3-sulfanylbutanoate
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	phenoxyacetic acid
	valerian absolute
natural occurrence in :
	found in nature

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