(E)-alpha-methyl ionone (74-80%)

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IUPAC name :

(E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)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/h7-9,13H,5-6,10H2,1-4H3/b9-8+

InChIKey :

VPKMGDRERYMTJX-CMDGGOBGBY

SMILES :

CCC(=O)\C=C\C1C(=CCCC1(C)C)C

cas number :	127-42-4
% from :	74.00% to 80.00%
(EINECS) number :	204-842-1
fema number :	2711
coe number :	143
jecfa number :	398
fl. number :	07.009
molar refractivity :	66.34 ± 0.3 cm3
parachor :	532.1 ± 6.0 cm3
index of refraction :	1.509 ± 0.02
surface tension :	32.9 ± 3.0 dyne/cm
density :	0.928 ± 0.06 g/cm3
polarizability :	26.29 ± 0.5 10-24cm3
XlogP :	4.30
molecular weight :	194.3131800
formula :	C13 H22 O
BioActivity Analysis :	17389494
NMR Predictor :	Predict

IUPAC name :

(E)-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/b9-8+

InChIKey :

LMWNGLDCJDIIBR-CMDGGOBGBW

SMILES :

CCC(=O)\C=C\C1=C(CCCC1(C)C)C

cas number :	63429-28-7
% from :	2.00% to 20.00%
(EINECS) number :	264-140-6
fema number :	2712
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
NMR Predictor :	Predict

IUPAC name :

(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one

InChI :

InChI=1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+

InChIKey :

JRJBVWJSTHECJK-PKNBQFBNBZ

SMILES :

CC1=CCCC(C1\C=C(/C)\C(=O)C)(C)C

cas number :	127-51-5
% from :	6.00% to 20.00%
(EINECS) number :	204-846-3
fema number :	2714
coe number :	169
jecfa number :	404
fl. number :	07.036
molar refractivity :	66.18 ± 0.3 cm3
parachor :	528.4 ± 6.0 cm3
index of refraction :	1.508 ± 0.02
surface tension :	32.1 ± 3.0 dyne/cm
density :	0.929 ± 0.06 g/cm3
polarizability :	26.23 ± 0.5 10-24cm3
XlogP :	4.20
molecular weight :	206.3238800
formula :	C14 H22 O
NMR Predictor :	Predict

IUPAC name :

(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one

InChI :

InChI=1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3/b11-9+

InChIKey :

NSSHGPBKKVJJMM-PKNBQFBNBV

SMILES :

CC1=C(C(CCC1)(C)C)\C=C(/C)\C(=O)C

cas number :	79-89-0
% from :	0.10% to 5.00%
(EINECS) number :	201-231-1
fema number :	4151
coe number :	650
fl. number :	07.041
molar refractivity :	66.17 ± 0.3 cm3
parachor :	526.7 ± 6.0 cm3
index of refraction :	1.513 ± 0.02
surface tension :	32.8 ± 3.0 dyne/cm
density :	0.937 ± 0.06 g/cm3
polarizability :	26.23± 0.5 10-24cm3
XlogP :	3.70
molecular weight :	206.3238800
formula :	C14 H22 O
NMR Predictor :	Predict

IUPAC name :

(4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one

InChI :

InChI=1/C14H22O/c1-5-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,10-11H,5-6,9H2,1-4H3/b11-7+,13-10+

InChIKey :

SPHLZZZXIWUZNM-JPTKLRQTBD

SMILES :

CCC(=O)\C=C\C=C(/C)\CCC=C(C)C

cas number :	26651-96-7
% from :	0.10% to 2.00%
(EINECS) number :	247-878-3
molar refractivity :	66.79 ± 0.3 cm3
parachor :	548.2 ± 4.0 cm3
index of refraction :	1.475 ± 0.02
surface tension :	28.5 ± 3.0 dyne/cm
density :	0.869 ± 0.06 g/cm3
polarizability :	26.48 ± 0.5 10-24cm3
XlogP :	3.80
molecular weight :	206.3238800
formula :	C14 H22 O
NMR Predictor :	Predict

export tariff code :

2914.23.0000

fda reg :

172.515

Suppliers :

IFF :

Methyl Ionone N
≥90% (sum of isomers)
Odor: An exceptionally fine grade of the more traditional type methyl ionones still so valuable in perfumery. Violet, raspberry, powdery, woody, orris.

Penta :

a-methyl ionone regular

Penta :

methyl ionone alpha extra

Takasago :

alpha-Methyl Ionone
≥92% as C14H22O
Odor: Floral and sweer-oily odor of moderate tenacity

organoleptics :

odor strength :

medium ,
recommend smelling in a 10.00 % solution or less

odor description :¹
at 10.00 % in dipropylene glycol.

sweet floral fruity powdery violet orris woody

odor sample from :

Harrmann & Reimer Corporation

substantivity :

124 Hour(s)

properties :

appearence :

colorless to yellow clear liquid

assay :

74.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.92400 to 0.93200 @ 25.00 °C.

pounds per gallon - calc. :

7.689 to 7.755

refractive index :

1.49800 to 1.50300 @ 20.00 °C.

boiling point :

238.00 °C. @ 760.00 mm Hg

boiling point :

97.00 °C. @ 2.60 mm Hg

flash point :

212.00 °F. TCC ( 100.00 °C. )

safety :

most important hazard(s) :

Xi - Irritant

R 38 - Irritating to skin.
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 36 - Wear suitable protective clothing.

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

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 (E)-alpha-methyl ionone (74-80%)) must not exceed 5% in the candle.

recommendation for (E)-alpha-methyl ionone (74-80%) usage levels up to :

10.0000 ppm in the flavor.

safety references :

EPI System :

view

IFRA :

IFRA - ( Found under : Pseudomethylionones )

Env. Mutagen Info. Center :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

SCCNFP :

opinion

WGK Germany :

(E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one

(EINECS) number :

204-842-1

chemidplus :

000127424

EPA Substance Registry Services :

127-42-4

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

(EINECS) number :

264-140-6

chemidplus :

063429287

EPA Substance Registry Services :

63429-28-7

(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one

(EINECS) number :

204-846-3

chemidplus :

000127515

EPA Substance Registry Services :

127-51-5

(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one

(EINECS) number :

201-231-1

chemidplus :

000079890

EPA Substance Registry Services :

79-89-0

(4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one

(EINECS) number :

247-878-3

chemidplus :

26651-96-7

EPA Substance Registry Services :

26651-96-7

references :

(E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one

fl. number :

07.009

jecfa number :

398

NIST Chemistry WebBook :

1074655180

pubchem :

197307

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

NIST Chemistry WebBook :

2810320773

pubchem :

3748531

(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one

fl. number :

07.036

jecfa number :

404

NIST Chemistry WebBook :

2434520876

pubchem :

197309

(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one

fl. number :

07.041

NIST Chemistry WebBook :

2309173677

pubchem :

675242

(4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one

pubchem :

48419733

Cosmetics :

Cosmetic uses :

perfuming agents

other :

reference :

Luebke, William tgsc, (1986)¹

CosIng :

cosmetic data

synonyms :
(E)-alpha-	cyclocitrylidene butanone
(E)-alpha-	cyclocitrylidene methyl ethyl ketone
(E)-1-(2,6,6-	trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one
(R-(E))-1-(2,6,6-	trimethyl-2-cyclohexen-1-yl) pent-1-en-3-one
(E)-1-(2,6,6-	trimethyl-2-cyclohexen-1-yl)-1-penten-3-one
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	dihydro-alpha-ionone
	dimethyl alpha-ionone
	dimethyl ionone
	hydroxycitronellal
alpha-	irone
	methyl alpha-ionone
	methyl cedryl ketone
iso-alpha-	methyl ionone
alpha-iso	methyl ionone (90% min.)
	methyl ionone gamma supreme
	methyl ionones
	peru balsam
	phenethyl anthranilate
	tetrahydrofurfuryl propionate
	vetiveryl acetate
(odor and/or flavor) used in :
	amber
	berry jam
	cassia
	chypre
	floral
	grape
	narcissus narcisse
	oriental
	orris iris
	raspberry
	rose
	tea
	violet
natural occurrence in :
	not found in nature

information only - not sold by The Good Scents Company.

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