isobutyl undecylenate 5421-27-2

isobutyl undecylenate

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IUPAC name :

2-methylpropyl undec-10-enoate

InChI :

InChI=1/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3

InChIKey :

YXJSBTYPYXKWDB-UHFFFAOYAD

SMILES :

CC(C)COC(=O)CCCCCCCCC=C

cas number :	5421-27-2
(EINECS) number :	226-538-8
fema number :	4358
jecfa number :	1634
molar refractivity :	73.00 ± 0.3 cm3
parachor :	640.0 ± 4.0 cm3
index of refraction :	1.443 ± 0.02
surface tension :	29.3 ± 3.0 dyne/cm
density :	0.873 ± 0.06 g/cm3
polarizability :	28.93 ± 0.5 10-24cm3
XlogP :	5.80
XlogP3 :	5.50
molecular weight :	240.3816200 (IUPAC)
formula :	C15 H28 O2
BioActivity Analysis :	72636
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Nanjing :

10-undecenoic acid 2-methylpropyl ester

organoleptics :

odor type :

fatty

odor strength :

medium

odor description :
at 100.00 %.

fatty fruity

properties :

appearence :

colorless clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.86800 to 0.87300 @ 20.00 °C.

pounds per gallon - calc. :

7.231 to 7.273

refractive index :

1.43800 to 1.44200 @ 20.00 °C.

boiling point :

264.00 to 266.00 °C. @ 760.00 mm Hg

vapor pressure :

0.00100 mm/Hg @ 25.00 °C.

flash point :

258.00 °F. TCC ( 125.56 °C. )

logP (o/w) :

5.86

safety :

most important hazard(s) :

None - None found.

S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for isobutyl undecylenate usage levels up to :

8.0000 % 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 : 23

average usual ppm

average maximum ppm

baked goods :

20.00000

46.00000

beverages(nonalcoholic) :

0.50000

3.00000

beverages(alcoholic) :

2.00000

10.00000

breakfast cereal :

cheese :

chewing gum :

0.10000

condiments / relishes :

confectionery froastings :

egg products :

fats / oils :

fish products :

frozen dairy :

fruit ices :

gelatins / puddings :

2.00000

3.00000

granulated sugar :

gravies :

hard candy :

7.00000

20.00000

imitation dairy :

instant coffee / tea :

jams / jellies :

meat products :

milk products :

nut products :

other grains :

poultry :

processed fruits :

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

snack foods :

soft candy :

5.00000

soups :

sugar substitutes :

sweet sauces :

3.00000

safety references :

EPI System :

view

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

2-methylpropyl undec-10-enoate

(EINECS) number :

226-538-8

chemidplus :

005421272

EPA Substance Registry Services :

5421-27-2

dtp/nci :

6671

references :

2-methylpropyl undec-10-enoate

jecfa number :

1634

NIST Chemistry WebBook :

5421272

pubchem :

656463

other :

synonyms :
iso	butyl 10-undecenoate
iso	butyl undec-10-enoate
2-	methylpropyl undec-10-enoate
10-	undecenoic acid 2-methyl propyl ester
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	acetyl butyryl
	allyl cyclohexyl hexanoate
	benzyl octanoate
	coconut absolute
9-	decenoic acid
	decyl propionate
3-	heptanone
(E)-2-	hepten-1-yl acetate
3-	methyl-2-cyclopenten-1-one
3-(5-	methyl-2-furyl) butanal
(Z)-3-	octen-1-ol
	octyl heptanoate
	petal pyranone
gamma-	undecalactone
	valeraldehyde diethyl acetal
iso	valeraldehyde diethyl acetal
natural occurrence in :
	not found in nature

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