4-methyl 4-mercaptopentan-2-one 1% solution

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IUPAC name :

4-methyl-4-sulfanylpentan-2-one

InChI :

InChI=1/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChIKey :

QRNZMFDCKKEPSX-UHFFFAOYAK

SMILES :

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

cas number :	19872-52-7
% from :	1.00%
(EINECS) number :	243-386-8
fema number :	3997
coe number :	11500
jecfa number :	1293
fl. number :	12.169
molar refractivity :	37.73 ± 0.3 cm3
parachor :	322.8 ± 4.0 cm3
index of refraction :	1.456 ± 0.02
surface tension :	29.2 ± 3.0 dyne/cm
density :	0.952 ± 0.06 g/cm3
polarizability :	14.96 ± 0.5 10-24cm3
XlogP :	1.40
molecular weight :	132.2238800 (IUPAC)
formula :	C6 H12 O S
NMR Predictor :	Predict

IUPAC name :

propane-1,2-diol

InChI :

InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

InChIKey :

DNIAPMSPPWPWGF-UHFFFAOYAE

SMILES :

CC(CO)O

cas number :	57-55-6
% from :	99.00%
(EINECS) number :	200-338-0
beilstein number :	1340498
fema number :	2940
coe number :	2065
jecfa number :	925
molar refractivity :	18.97 ± 0.3 cm3
parachor :	182.3 ± 4.0 cm3
index of refraction :	1.430 ± 0.02
surface tension :	38.0 ± 3.0 dyne/cm
density :	1.036 ± 0.06 g/cm3
polarizability :	7.52 ± 0.5 10-24cm3
XlogP :	-0.70
molecular weight :	76.0944200 (IUPAC)
formula :	C3 H8 O2
BioActivity Analysis :	113462
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Frutarom :

4-METHYL-4-MERCAPTOPENTAN-2-ONE
1% in PG, NI, Kosher
Odor: Blackcurrant, Catty, Fruity, Sulphurus
Suggested Uses: Alcoholic Beverages, Blackcurrant, Soft Fruits

Frutarom :

METHYLMERCAPTOPENTANONE
1% in ETHANOL, NI
Odor: Blackcurrant, Catty, Fruity, Sulphurus
Suggested Uses: Alcoholic Beverages, Blackcurrant, Soft Fruits

Frutarom :

NATURAL 4-METHYL-4-MERCAPTOPENTAN-2-ONE
1% in PG, natural, NI, Kosher
Odor: Blackcurrant, Catty, Fruity, Sulphurus
Suggested Uses: Alcoholic Beverages, Blackcurrant, Soft Fruits

Jiangyin Healthway :

4-Methyl-4-mercapto-2-pentanone

Penta :

4-methyl-4-mercaptopentan-2-one
1% in pg

Penta :

4-methyl-4-mercaptopentan-2-one
pure

Treatt :

4-Mercapto-4-methylpentan-2-one
1% in PG
Odor: blackcurrant

organoleptics :

odor type :

sulfurous

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description:
at 0.10 % in propylene glycol.

sulfury meaty cat-urine black currant

properties :

appearence :

colorless clear liquid

Food Chemicals Codex Listed :

specific gravity :

1.03200 to 1.03700 @ 25.00 °C.

pounds per gallon - calc. :

8.587 to 8.629

refractive index :

1.43100 to 1.43700 @ 20.00 °C.

flash point :

55.40 °F. TCC ( 13.00 °C. )

logP (o/w) :

1.23

safety :

most important hazard(s) :

Xi - Irritant

R 11 - Highly flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Category :

flavor and fragrance agents

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

0.0085 (μg/capita/day)

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

0.02 (μg/capita/day)

Structure Class :

recommendation for 4-methyl 4-mercaptopentan-2-one 1% solution fragrance usage levels up to :

0.0500 % in the fragrance concentrate.

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 :

5.00000

10.00000

beverages(nonalcoholic) :

0.10000

1.00000

beverages(alcoholic) :

0.50000

5.00000

breakfast cereal :

0.10000

0.50000

cheese :

chewing gum :

10.00000

30.00000

condiments / relishes :

confectionery froastings :

0.50000

5.00000

egg products :

fats / oils :

fish products :

frozen dairy :

2.00000

20.00000

fruit ices :

1.00000

10.00000

gelatins / puddings :

0.50000

5.00000

granulated sugar :

gravies :

hard candy :

5.00000

25.00000

imitation dairy :

instant coffee / tea :

0.20000

2.00000

jams / jellies :

1.00000

5.00000

meat products :

milk products :

0.10000

1.00000

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

snack foods :

soft candy :

1.00000

5.00000

soups :

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

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 1170

WGK Germany :

4-methyl-4-sulfanylpentan-2-one

(EINECS) number :

243-386-8

chemidplus :

019872527

EPA Substance Registry Services :

19872-52-7

propane-1,2-diol

(EINECS) number :

200-338-0

RTECS :

TY2000000 for cas# 57-55-6

chemidplus :

000057556

EPA Substance Registry Services :

57-55-6

dtp/nci :

69860

references :

4-methyl-4-sulfanylpentan-2-one

fl. number :

12.169

jecfa number :

1293

NIST Chemistry WebBook :

pubchem :

propane-1,2-diol

jecfa number :

925

NIST Chemistry WebBook :

3065598978

pubchem :

148831

other :

VCF-Online:

VCF Volatile Compounds in Food

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

View

synonyms :
	cat ketone 1% in pg
4-	mercapto-4-methyl-2-pentanone 1% in pg
	mercapto-4-methylpentan-2-one 1% in pg
4-	methyl 4-mercaptopentan-2-one 1% in propylene glycol
4-	methyl-4-mercaptopentan-2-one 1% in pg
2-	methyl-4-oxopentane-2-thiol 1% in pg
4-	methyl-4-sulfanylpentan-2-one
soluble in :
	alcohol
	water
potential blenders : note
	civet absolute	FL/FR
(Z)-beta-	damascone	FL/FR
	dimethyl salicylate	FL/FR
	menthone-8-thioacetate	FL
4-	methoxy-2-methyl butane thiol	FL
	passiflora acetate	FL/FR
	thiogeraniol	FL/FR
potential uses :
	citrus
	currant black currant
	fruit tropical fruit
	wine
natural occurrence in : note
	wine
PbMd	yuzu peel oil	S

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