geranium thiazole 53498-32-1

geranium thiazole

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IUPAC name :

4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole

InChI :

InChI=1/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3

InChIKey :

NSVPHVLZAKJSGV-UHFFFAOYAG

SMILES :

CC1=C(SC(=N1)CC(C)C)C

cas number :	53498-32-1
(EINECS) number :	258-586-0
fema number :	4647
coe number :	11617
fl. number :	15.078
molar refractivity :	51.15 ± 0.3 cm3
parachor :	413.4 ± 4.0 cm3
index of refraction :	1.510 ± 0.02
surface tension :	34.2 ± 3.0 dyne/cm
density :	0.990 ± 0.06 g/cm3
polarizability :	20.27 ± 0.5 10-24cm3
XlogP :	2.20
XlogP3-AA :	3.40
molecular weight :	169.2871000 (IUPAC)
formula :	C9 H15 N S
NMR Predictor :	Predict

export tariff code :

2934.10.0000

fda reg :

unspecified

Suppliers :

Endeavour :

2-Isobutyl-4,5-dimethylthiazole
98%

Treatt :

Isobutyl-4,5-dimethyl-3-thiazole

organoleptics :

odor type :

green

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description :
at 0.10 % in dipropylene glycol.

geranium vegetable tomato

properties :

appearence :

colorless to pale yellow liquid to solid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

melting point :

112.00 °C. @ 760.00 mm Hg

boiling point :

266.00 to 267.00 °C. @ 760.00 mm Hg

flash point :

75.00 °F. TCC ( 23.89 °C. )

logP (o/w) :

3.43

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) :

0.12 (μg/capita/day)

modified Theoretical Added Maximum Daily Intake (mTAMDI) :

160 (μg/person/day)

Threshold of concern :

540 (μg/person/day)

Structure Class :

recommendation for geranium thiazole 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 : 24

average usual ppm

average maximum ppm

baked goods :

beverages(nonalcoholic) :

0.00100

beverages(alcoholic) :

breakfast cereal :

cheese :

chewing gum :

condiments / relishes :

confectionery froastings :

egg products :

fats / oils :

fish products :

frozen dairy :

fruit ices :

gelatins / puddings :

granulated sugar :

gravies :

hard candy :

0.00500

0.05000

imitation dairy :

instant coffee / tea :

jams / jellies :

meat products :

milk products :

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

0.00200

0.01000

snack foods :

soft candy :

soups :

sugar substitutes :

sweet sauces :

Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).

Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.

average usage mg/kg

maximum usage mg/kg

Dairy products, excluding products of category 02.0 (01.0) :

0.40000

2.00000

Fats and oils, and fat emulsions (type water-in-oil) (02.0) :

0.20000

1.00000

Edible ices, including sherbet and sorbet (03.0) :

0.40000

2.00000

Processed fruit (04.1) :

0.30000

1.50000

Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) :

Confectionery (05.0) :

0.40000

2.00000

Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) :

0.20000

1.00000

Bakery wares (07.0) :

0.40000

2.00000

Meat and meat products, including poultry and game (08.0) :

0.10000

0.40000

Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) :

0.10000

0.40000

Eggs and egg products (10.0) :

Sweeteners, including honey (11.0) :

Salts, spices, soups, sauces, salads, protein products, etc. (12.0) :

0.20000

1.00000

Foodstuffs intended for particular nutritional uses (13.0) :

0.40000

2.00000

Non-alcoholic ("soft") beverages, excl. dairy products (14.1) :

0.20000

1.00000

Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) :

0.40000

2.00000

Ready-to-eat savouries (15.0) :

1.00000

5.00000

Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) :

0.20000

1.00000

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

4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole

(EINECS) number :

258-586-0

chemidplus :

053498321

EPA Substance Registry Services :

53498-32-1

references :

4,5-dimethyl-2-(2-methylpropyl)-1,3-thiazole

fl. number :

15.078

NIST Chemistry WebBook :

3855604327

pubchem :

681926

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
2-iso	butyl-4,5-dimethyl thiazole
2-iso	butyl-4,5-dimethylthiazole
4,5-	dimethyl-2-(2-methyl propyl) thiazole
4,5-	dimethyl-2-(2-methylpropyl)-1,3-thiazole
4,5-	dimethyl-2-(2-methylpropyl)thiazole
4,5-	dimethyl-2-isobutyl thiazole
4,5-	dimethyl-2-isobutylthiazole
soluble in :
	alcohol
insoluble in :
	water
stability :
	stable in most media
(odor and/or flavor) blends with :
	benzophenone
2-iso	butyl thiazole
laevo-	citronellol
	citronellyl isobutyrate
(E)-	citronellyl tiglate
	cyclohexyl propanol
(E,Z)-2,4-	decadien-1-al
	dibutyl sulfide
	dihydrorose oxide
2,5-	dihydroxy-1,4-dithiane
	dihydroxyacetophenone
	dimethyl sulfide
	diphenyl methane
	diphenyl oxide
	ethyl methyl mercaptopropionate
	ethyl methyl sulfide
2-	ethyl-4,5-dimethyl oxazole
	floral pyran
	geranium cyclohexane
	geranium dihydropyran
	geranium nitrile
	geranium oil africa
	geranium oil egypt
	geranium pyran
	geranyl hexanoate
	geranyl nonanoate
	geranyl tiglate
	grapefruit menthane
(E)-2-	hepten-1-al
(Z)-4-	hepten-1-al
1-	hepten-3-ol
(E)-4-	hexen-1-al
3-	hexen-1-al
(E)-4-	hexen-1-ol
(Z)-4-	hexen-1-ol
4-	hexen-1-ol
(Z)-3-	hexen-1-yl (E)-crotonate
	methional
	methyl 3-(methyl thio) propionate
	methyl benzyl disulfide
	methyl citronellate
	methyl propyl disulfide
2-	methyl thiazole
4-(	methyl thio) butanol
3-(	methyl thio) hexanol
	methyl thiol isovalerate
3-(5-	methyl-2-furyl) butanal
	musk acetate
(Z)-6-	nonen-1-ol
2,4-	octadien-1-al
2-	octen-1-ol
(E)-2-	penten-1-al
1-	penten-3-ol
	peony acetonitrile
	phenethyl pivalate
	phenyl acetaldehyde digeranyl acetal
	potato butanone
2-	propyl pyrazine
	propyl thioacetate
iso	propyl tiglate
2-iso	propyl-3-(methyl thio) pyrazine
	propylene glycol acetone ketal
	rhodinyl propionate
(Z)-	rose oxide
laevo-	rose oxide
3-	tetrahydrothiophenone
	tropical thiazole
(odor and/or flavor) used in :
	floral
	geranium
	green
	meat
	potato
	rose
	tomato
	vegetable
natural occurrence in :
	beans
	beef cooked beef
	potato

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