pseudoionone 141-10-6

pseudoionone

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IUPAC name :

(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one

InChI :

InChI=1/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+

InChIKey :

JXJIQCXXJGRKRJ-KOOBJXAQBW

SMILES :

CC(=CCC/C(=C/C=C/C(=O)C)/C)C

cas number :	141-10-6
(EINECS) number :	205-457-1
beilstein number :	1722925
fema number :	4299
coe number :	11191
fl. number :	07.198
molar refractivity :	62.16 ± 0.3 cm3
parachor :	508.4 ± 4.0 cm3
index of refraction :	1.475 ± 0.02
surface tension :	28.1 ± 3.0 dyne/cm
density :	0.871 ± 0.06 g/cm3
polarizability :	24.64 ± 0.5 10-24cm3
XlogP :	3.50
molecular weight :	192.2973000 (IUPAC)
formula :	C13 H20 O
pherobase floral:	view
NMR Predictor :	Predict

export tariff code :

2914.23.0000

fda reg :

unspecified

Suppliers :

Sigma-Aldrich-Aldrich :

Pseudoionone
technical, mixture of isomers, ≥90% (GC)
If you get a cover box over Sigma-aldrich web page, click here to set your country of origin.

organoleptics :

odor type :

balsamic

odor strength :

medium

odor description:
at 100.00 %.

sweet waxy citrus floral balsamic dry dusty powdery spicy
Luebke, William tgsc, (2008)

odor sample from :

Sigma-Aldrich Inc.

taste description:

grassy

substantivity :

29 hour(s) at 100.00 %

properties :

appearence :

yellow to dark yellow clear oily liquid

assay :

88.00 to 100.00 % sum of isomers

Food Chemicals Codex Listed :

specific gravity :

0.89800 to 0.90300 @ 15.50 °C.

pounds per gallon - calc. :

7.472 to 7.514

refractive index :

1.52900 to 1.53600 @ 20.00 °C.

refractive index :

1.53346 @ 20.00 °C.

boiling point :

114.00 to 116.00 °C. @ 2.00 mm Hg

boiling point :

143.00 to 145.00 °C. @ 12.00 mm Hg

acid value :

8.00 max. KOH/g

vapor pressure :

2.00000 mm/Hg @ 20.00 °C.

vapor density :

6.6 ( Air = 1 )

flash point :

183.00 °F. TCC ( 83.89 °C. )

logP (o/w) :

4.43

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) :

Oral-Rat >5000.00 mg/kg

Dermal Toxicity(LD50) :

Skin-Rabbit 5000.00 mg/kg

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Category :

flavoring agents

IFRA critical Effect :

Sensitization

IFRA fragrance material specification :

Pseudoionone should not be used as fragrance ingredient as such, but a level of up to 2% as an impurity in ionones is accepted.

recommendation for pseudoionone fragrance usage levels up to :

PROHIBITED : Should not be used as a fragrance ingredient.

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 :

5.00000

25.00000

beverages(nonalcoholic) :

2.00000

10.00000

beverages(alcoholic) :

breakfast cereal :

2.00000

10.00000

cheese :

3.00000

15.00000

chewing gum :

condiments / relishes :

2.00000

10.00000

confectionery froastings :

4.00000

20.00000

egg products :

fats / oils :

2.00000

10.00000

fish products :

1.00000

5.00000

frozen dairy :

3.00000

15.00000

fruit ices :

3.00000

15.00000

gelatins / puddings :

5.00000

25.00000

granulated sugar :

gravies :

2.00000

10.00000

hard candy :

imitation dairy :

3.00000

15.00000

instant coffee / tea :

jams / jellies :

5.00000

25.00000

meat products :

1.00000

5.00000

milk products :

3.00000

15.00000

nut products :

other grains :

2.00000

10.00000

poultry :

1.00000

5.00000

processed fruits :

2.00000

10.00000

processed vegetables :

reconstituted vegetables :

seasonings / flavors :

2.00000

10.00000

snack foods :

soft candy :

soups :

2.00000

10.00000

sugar substitutes :

sweet sauces :

2.00000

10.00000

safety references :

EPI System :

view

IFRA :

IFRA - ( Found under : Pseudoionone (2,6- Dimethylundeca- 2,6,8- trien- 10- one) )

Env. Mutagen Info. Center :

NLM Developmental and Reproductive Toxicity :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

UN 1993

(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one

(EINECS) number :

205-457-1

RTECS :

YQ2833700 for cas# 141-10-6

chemidplus :

000141106

EPA Substance Registry Services :

141-10-6

references :

(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one

fl. number :

07.198

NIST Chemistry WebBook :

1341067887

pubchem :

10519911

Cosmetics :

Cosmetic uses :

not used anymore

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

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

View

synonyms :
	citrylidene acetone
2,6-	dimethyl undeca-2,6,8-triene-10-one
6,10-	dimethyl undeca-3,5,9-trien-2-one
6,10-	dimethyl-3,5,9-undecatrien-2-one
6,10-	dimethyl-3,5,9-undecatriene-2-one
(3E,5E)-6,10-	dimethylundeca-3,5,9-trien-2-one
2-pseudo	ionone
phi-	ionone
psi-	ionone
soluble in :
	alcohol
insoluble in :
	water
potential uses :
	apricot
	balsam
	citronella
	citrus
	cranberry
	currant black currant
	gooseberry
	lemon
	woody
natural occurrence in : note
	zygopetalum crinitum	S

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