4-mercapto-4-methyl-2-pentanol 31539-84-1

4-mercapto-4-methyl-2-pentanol

Suppliers organoleptics properties safety references FEMA Index Home Page

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IUPAC name :

4-methyl-4-sulfanylpentan-2-ol

InChI :

InChI=1/C6H14OS/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3

InChIKey :

FDBQLLMYSACLPB-UHFFFAOYAX

SMILES :

CC(CC(C)(C)S)O

cas number :	31539-84-1
fema number :	4158
jecfa number :	1669
fl. number :	12.252
molar refractivity :	39.20 ± 0.3 cm3
parachor :	331.9 ± 4.0 cm3
index of refraction :	1.473 ± 0.02
surface tension :	32.0 ± 3.0 dyne/cm
density :	0.961 ± 0.06 g/cm3
polarizability :	15.54 ± 0.5 10-24cm3
XlogP :	1.70
molecular weight :	134.2397600 (IUPAC)
formula :	C6 H14 O S
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Endeavour :

4-Mercapto-4-methylpentan-2-ol
98%

organoleptics :

odor description:

floral lemon grapefruit

properties :

appearence :

colorless to pale yellow clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.15400 to 1.15800 @ 25.00 °C.

pounds per gallon - calc. :

9.602 to 9.636

refractive index :

1.46300 to 1.46800 @ 20.00 °C.

boiling point :

50.00 to 51.00 °C. @ 1.00 mm Hg

flash point :

163.00 °F. TCC ( 72.78 °C. )

logP (o/w) :

1.28

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Category :

flavoring agents

recommendation for 4-mercapto-4-methyl-2-pentanol fragrance 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 :

0.02000

0.10000

beverages(nonalcoholic) :

0.01000

0.05000

beverages(alcoholic) :

0.02000

0.10000

breakfast cereal :

0.02000

0.10000

cheese :

chewing gum :

0.02000

0.10000

condiments / relishes :

confectionery froastings :

0.01000

0.05000

egg products :

fats / oils :

fish products :

frozen dairy :

0.01000

0.05000

fruit ices :

0.01000

0.05000

gelatins / puddings :

0.01000

0.05000

granulated sugar :

0.02000

0.10000

gravies :

hard candy :

0.01000

0.10000

imitation dairy :

instant coffee / tea :

0.01000

0.05000

jams / jellies :

0.01000

0.05000

meat products :

milk products :

nut products :

other grains :

poultry :

processed fruits :

0.01000

0.05000

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

10.00000

100.00000

snack foods :

0.02000

0.10000

soft candy :

0.02000

0.10000

soups :

sugar substitutes :

0.10000

0.50000

sweet sauces :

0.01000

0.05000

safety references :

EPI System :

view

4-methyl-4-sulfanylpentan-2-ol

chemidplus :

31539-84-1

EPA Substance Registry Services :

31539-84-1

references :

4-methyl-4-sulfanylpentan-2-ol

fl. number :

12.252

jecfa number :

1669

NIST Chemistry WebBook :

pubchem :

other :

FDA Everything Added to Food in the United States (EAFUS)

View

synonyms :
(±)-4-	mercapto-4-methyl-2-pentanol
4-	methyl-4-sulfanylpentan-2-ol
soluble in :
	alcohol
	water
potential blenders : note
	benzyl anthranilate	FL/FR
	citral ethylene glycol acetal	FR
	grapefruit pentanol	FR
potential uses :
	citrus
	floral
natural occurrence in : note
	not found in nature

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