methionyl butyrate 16630-60-7

methionyl butyrate

organoleptics properties safety references FEMA Index Home Page

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IUPAC name :

3-methylsulfanylpropyl butanoate

InChI :

InChI=1/C8H16O2S/c1-3-5-8(9)10-6-4-7-11-2/h3-7H2,1-2H3

InChIKey :

HSCZLQOPSGMKTK-UHFFFAOYAQ

SMILES :

CCCC(=O)OCCCSC

cas number :	16630-60-7
(EINECS) number :	240-680-8
fema number :	4160
jecfa number :	1668
molar refractivity :	48.88 ± 0.3 cm3
parachor :	425.8 ± 4.0 cm3
index of refraction :	1.461 ± 0.02
surface tension :	32.7 ± 3.0 dyne/cm
density :	0.990 ± 0.06 g/cm3
polarizability :	19.37 ± 0.5 10-24cm3
XlogP :	2.50
molecular weight :	176.2764400
formula :	C8 H16 O2 S
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

organoleptics :

odor description :

sulfurous cabbage

properties :

appearence :

colorless clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.99500 to 1.00100 @ 25.00 °C.

pounds per gallon - calc. :

8.279 to 8.329

refractive index :

1.45800 to 1.46300 @ 20.00 °C.

boiling point :

231.00 to 232.00 °C. @ 760.00 mm Hg

vapor pressure :

0.03000 mm/Hg @ 25.00 °C.

flash point :

216.00 °F. TCC ( 102.22 °C. )

logP (o/w) :

2.36

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for methionyl butyrate 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 : 22

average usual ppm

average maximum ppm

baked goods :

2.00000

5.00000

beverages(nonalcoholic) :

1.00000

3.00000

beverages(alcoholic) :

1.00000

3.00000

breakfast cereal :

3.00000

5.00000

cheese :

chewing gum :

condiments / relishes :

confectionery froastings :

2.00000

5.00000

egg products :

fats / oils :

fish products :

frozen dairy :

2.00000

5.00000

fruit ices :

1.00000

3.00000

gelatins / puddings :

2.00000

5.00000

granulated sugar :

2.00000

5.00000

gravies :

hard candy :

2.00000

5.00000

imitation dairy :

instant coffee / tea :

jams / jellies :

2.00000

5.00000

meat products :

5.00000

7.00000

milk products :

3.00000

5.00000

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

200.00000

500.00000

snack foods :

soft candy :

2.00000

5.00000

soups :

sugar substitutes :

sweet sauces :

safety references :

EPI System :

view

3-methylsulfanylpropyl butanoate

(EINECS) number :

240-680-8

chemidplus :

016630607

EPA Substance Registry Services :

16630-60-7

references :

3-methylsulfanylpropyl butanoate

jecfa number :

1668

pubchem :

662380

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
	butyric acid 3-(methyl thio) propyl ester
3-(	methyl thio) propyl butyrate
3-	methyl thiopropyl butyrate
3-	methylsulfanylpropyl butanoate
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	coffee difuran
	dimethyl disulfide
	dimethyl sulfide
	ethyl methyl sulfide
	mercaptoacetaldehyde
	methyl 4-(methyl thio) butyrate
	methyl benzyl disulfide
	methyl mercaptan
4-(	methyl thio) butanol
S-(	methyl thio) butyrate
2-(	methyl thio) methyl-2-butenal
4-	methyl thiobutyl isothiocyanate
5-	methyl thiopentyl isothiocyanate
2-	methyl-5-methoxythiazole
iso	propyl disulfide
	propyl mercaptan
	pyrazinyl ethane thiol
	tetrahydrothiophene
S-	tropical 2-thiobutyrate
(odor and/or flavor) used in :
	cabbage
	sauerkraut
natural occurrence in :
	found in nature

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