beta-methyl ionone 127-43-5

beta-methyl ionone

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IUPAC name :

1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one

InChI :

InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3

InChIKey :

LMWNGLDCJDIIBR-UHFFFAOYAR

SMILES :

CCC(=O)C=CC1=C(CCCC1(C)C)C

cas number :	127-43-5
(EINECS) number :	204-843-7
fema number :	2712
coe number :	144
jecfa number :	399
fl. number :	07.010
molar refractivity :	66.33 ± 0.3 cm3
parachor :	530.4 ± 6.0 cm3
index of refraction :	1.514 ± 0.02
surface tension :	33.7 ± 3.0 dyne/cm
density :	0.937 ± 0.06 g/cm3
polarizability :	26.29 ± 0.5 10-24cm3
XlogP :	3.80
molecular weight :	206.3238800
formula :	C14 H22 O
BioActivity Analysis :	438617
NMR Predictor :	Predict

export tariff code :

2914.23.0000

fda reg :

172.515

Suppliers :

John D. Walsh :

Methyl Ionone Beta Coeur

Penta :

methyl beta-ionone

organoleptics :

odor type :

woody

odor strength :

medium ,
recommend smelling in a 10.00 % solution or less

odor description :
at 10.00 % in dipropylene glycol.

woody floral

substantivity :

328 Hour(s)

properties :

appearence :

pale yellow to yellow clear liquid

assay :

88.00 to 100.00 % sum of isomers

Food Chemicals Codex Listed :

specific gravity :

0.93000 to 0.93500 @ 25.00 °C.

pounds per gallon - calc. :

7.739 to 7.780

refractive index :

1.50300 to 1.50800 @ 20.00 °C.

boiling point :

102.00 °C. @ 2.60 mm Hg

boiling point :

238.00 to 242.00 °C. @ 760.00 mm Hg

flash point :

> 200.00 °F. TCC ( > 93.33 °C. )

logP (o/w) :

4.38

safety :

most important hazard(s) :

Xn - Harmful.

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) :

5.40 (μg/capita/day)

Maximised Survey-derived Daily Intakes (MSDI-USA) :

0.20 (μg/capita/day)

Structure Class :

IFRA critical Effect :

Sensitization

IFRA other specification :

<= 2% Pseudomethylionone

Fragrance usage is RESTRICTED to :

Please review all IFRA documents for complete information. (QRA)

IFRA categories : limits in the finished product: (For a description of the categories, refer to the IFRA QRA Information Booklet.)

Category 1 :

2.00 % (1)

Category 2 :

2.60 %

Category 3 :

10.70 %

Category 4 :

32.10 %

Category 5 :

16.90 %

Category 6 :

51.40 % (1)

Category 7 :

5.40 %

Category 8 :

2.00 %

Category 9 :

5.00 %

Category 10 :

2.50 %

Category 11 :

See Note

(1) IFRA would recommend that any material used to impart perfume or flavour in products intended for human ingestion should consist of ingredients that are in compliance with appropriate regulations for foods and food flavourings in the countries of planned distribution and, where these are lacking, with the recommendations laid down in the Code of Practice of IOFI (International Organisation of the Flavor Industry). Further information about IOFI can be found on its website (www.iofi.org).

Note : Category 11 includes all non-skin contact or incidental skin contact products. Due to negligible skin contact, the concentration of a fragrance ingredient should not exceed the usual concentration of the fragrance compound in the finished product.

For example, hypothetically if the usual concentration of a fragrance compound in the final product, for example a candle, is at 5%, then any individual fragrance ingredient (in this case beta-methyl ionone) must not exceed 5% in the candle.

recommendation for beta-methyl ionone usage levels up to :

10.0000 ppm in the flavor.

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

IFRA :

IFRA - ( Found under : Pseudomethylionones )

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one

(EINECS) number :

204-843-7

chemidplus :

000127435

EPA Substance Registry Services :

127-43-5

dtp/nci :

163995

references :

1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one

fl. number :

07.010

jecfa number :

399

NIST Chemistry WebBook :

127435

pubchem :

438617

Cosmetics :

Cosmetic uses :

perfuming agents

other :

CosIng :

cosmetic data

synonyms :
beta-	cyclocitrylidene butanone
5-2,6,6-	trimethyl-1-cyclohexen-1-yl-4-penten-3-one
1-(2,6,6-	trimethyl-1-cyclohexen-1-yl) pent-1-en-3-one
1-(2,6,6-	trimethyl-1-cyclohexen-1-yl)-1-penten-3-one
(E)-1-(2,6,6-	trimethyl-1-cyclohexenyl) pent-1-en-3-one
1-(2,6,6-	trimethyl-1-cyclohexenyl)pent-1-en-3-one
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) used in :
	floral
	woody
natural occurrence in :
	not found in nature

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