hexyl nonanoate 6561-39-3

hexyl nonanoate

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IUPAC name :

hexyl nonanoate

InChI :

InChI=1/C15H30O2/c1-3-5-7-9-10-11-13-15(16)17-14-12-8-6-4-2/h3-14H2,1-2H3

InChIKey :

GPHBCFMWKGZPRP-UHFFFAOYAJ

SMILES :

O=C(CCCCCCCC)OCCCCCC

cas number :	6561-39-3
(EINECS) number :	229-488-5
fema number :	4339
jecfa number :	1873
molar refractivity :	73.31 ± 0.3 cm3
parachor :	653.6 ± 4.0 cm3
index of refraction :	1.437 ± 0.02
surface tension :	29.8 ± 3.0 dyne/cm
density :	0.866 ± 0.06 g/cm3
polarizability :	29.06 ± 0.5 10-24cm3
XlogP :	6.40
molecular weight :	242.3975000
formula :	C15 H30 O2
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Inoue :

HEXYL NONANOATE

organoleptics :

odor type :

floral

odor strength :

medium

odor description :
at 100.00 %.

brandy vegetable

properties :

appearence :

colorless clear liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.85800 to 0.86300 @ 20.00 °C.

pounds per gallon - calc. :

7.148 to 7.189

refractive index :

1.43100 to 1.43600 @ 20.00 °C.

boiling point :

291.00 to 292.00 °C. @ 760.00 mm Hg

acid value :

1.00 max. KOH/g

flash point :

266.00 °F. TCC ( 130.00 °C. )

logP (o/w) :

6.55

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for hexyl nonanoate 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 :

0.40000

10.00000

beverages(nonalcoholic) :

10.00000

100.00000

beverages(alcoholic) :

breakfast cereal :

cheese :

chewing gum :

10.00000

200.00000

condiments / relishes :

confectionery froastings :

egg products :

fats / oils :

0.40000

10.00000

fish products :

frozen dairy :

0.20000

2.00000

fruit ices :

gelatins / puddings :

granulated sugar :

gravies :

hard candy :

0.40000

10.00000

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 :

soups :

sugar substitutes :

sweet sauces :

safety references :

EPI System :

view

hexyl nonanoate

(EINECS) number :

229-488-5

chemidplus :

006561393

EPA Substance Registry Services :

6561-39-3

references :

hexyl nonanoate

jecfa number :

1873

NIST Chemistry WebBook :

06561393

pubchem :

657998

other :

synonyms :
	hexyl nonan-1-oate
	hexyl pelargonate
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	butyl acetoacetate
iso	butyl acetoacetate
iso	butyl decanoate
	butyl formate
	chamomile oil
	decyl propionate
	ethyl butyrate
	ethyl decanoate
	ethyl formate
	ethyl heptanoate
	ethyl octanoate
	ethyl undecanoate
2-	ethyl-4-butanol
	fig crotonate
4-	heptanone
	hexanal diethyl acetal
(E)-2-	hexen-1-yl valerate
	methyl citronellate
4-	methyl-2-penten-1-al
	orange oil bitter
(odor and/or flavor) used in :
	brandy
natural occurrence in :
	not found in nature

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