isopropyl 3-methyl thiocrotonate 34365-79-2

isopropyl 3-methyl thiocrotonate

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IUPAC name :

S-propan-2-yl 3-methylbut-2-enethioate

InChI :

InChI=1/C8H14OS/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3

InChIKey :

IZVXTRDVESJRTA-UHFFFAOYAT

SMILES :

CC(C)SC(=O)C=C(C)C

cas number :	34365-79-2
(EINECS) number :	251-966-7
fema number :	4260
jecfa number :	1679
fl. number :	12.134
molar refractivity :	46.99 ± 0.3 cm3
parachor :	386.9 ± 4.0 cm3
index of refraction :	1.479 ± 0.02
surface tension :	29.8 ± 3.0 dyne/cm
density :	0.956 ± 0.06 g/cm3
polarizability :	18.63 ± 0.5 10-24cm3
XlogP :	2.20
molecular weight :	158.2611600
formula :	C8 H14 O S
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Frutarom :

S-IsoPROPYL 3-METHYLBUT-2-ENETHIOATE
≥98.00%, NI, Kosher
Odor: Galbanum, Green

organoleptics :

odor type :

green

odor strength :

high ,
recommend smelling in a 1.00 % solution or less

odor description :
at 1.00 % in dipropylene glycol.

green galbanum alliaceous

properties :

appearence :

colorless to pale yellow clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.94500 to 0.95500 @ 20.00 °C.

pounds per gallon - calc. :

7.873 to 7.956

refractive index :

1.50000 to 1.50600 @ 20.00 °C.

boiling point :

206.00 to 210.00 °C. @ 760.00 mm Hg

acid value :

1.00 max. KOH/g

vapor pressure :

0.06200 mm/Hg @ 25.00 °C.

vapor density :

5.4 ( Air = 1 )

flash point :

149.00 °F. TCC ( 65.00 °C. )

logP (o/w) :

3.03

safety :

most important hazard(s) :

Xi - Irritant

R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
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 37/39 - Wear suitable gloves and eye/face protection.

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for isopropyl 3-methyl thiocrotonate 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 : 23

average usual ppm

average maximum ppm

baked goods :

0.40000

2.00000

beverages(nonalcoholic) :

beverages(alcoholic) :

breakfast cereal :

0.20000

1.00000

cheese :

0.40000

2.00000

chewing gum :

condiments / relishes :

0.20000

1.00000

confectionery froastings :

0.40000

2.00000

egg products :

fats / oils :

0.20000

1.00000

fish products :

0.10000

0.40000

frozen dairy :

0.40000

2.00000

fruit ices :

0.40000

2.00000

gelatins / puddings :

0.40000

2.00000

granulated sugar :

gravies :

0.20000

1.00000

hard candy :

0.40000

2.00000

imitation dairy :

0.40000

2.00000

instant coffee / tea :

jams / jellies :

meat products :

0.10000

0.40000

milk products :

0.40000

2.00000

nut products :

other grains :

0.20000

1.00000

poultry :

0.10000

0.40000

processed fruits :

0.30000

1.50000

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

0.20000

1.00000

snack foods :

1.00000

5.00000

soft candy :

0.40000

2.00000

soups :

0.20000

1.00000

sugar substitutes :

sweet sauces :

0.20000

1.00000

safety references :

EPI System :

view

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

S-propan-2-yl 3-methylbut-2-enethioate

(EINECS) number :

251-966-7

chemidplus :

034365792

EPA Substance Registry Services :

34365-79-2

references :

S-propan-2-yl 3-methylbut-2-enethioate

fl. number :

12.134

jecfa number :

1679

pubchem :

695342

Cosmetics :

Cosmetic uses :

perfuming agents

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
S-1-	methyl ethyl 3-methyl but-2-ene thioate
3-	methyl-2-butene thioic acid S-(1-methyl ethyl) ester
S-	propan-2-yl 3-methylbut-2-enethioate
S-iso	propyl 3-methyl but-2-ene thioate
iso	propyl 3-methyl thio-2-butenoate
S-iso	propyl 3-methyl thiocrotonate
S-iso	propyl 3-methylbut-2-enethioate
iso	propyl 3-methylthio-2-butenoate
S-iso	propyl thiosenecioate
soluble in :
	alcohol
	water, very slightly
insoluble in :
	water
(odor and/or flavor) blends with :
	allyl amyl glycolate
S-sec-	butyl thioisovalerate
	cotinus coggygria oil
	galbanum decatriene
	galbanum ketone
	galbanum oxathiane
	galbanum oxyacetate
	leafy oxime
iso	propyl thioisovalerate
(odor and/or flavor) used in :
	galbanum
	green
natural occurrence in :
	found in nature

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