(E)-alpha-methyl ionone (44-50%)

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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 :	44.00% to 50.00%
(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 (IUPAC)
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 :	14.00% 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 (IUPAC)
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 :	15.00% 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 (IUPAC)
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 (IUPAC)
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 (IUPAC)
formula :	C14 H22 O
NMR Predictor :	Predict

export tariff code :

2914.23.0000

fda reg :

172.515

organoleptics :

odor strength :

medium ,
recommend smelling in a 10.00 % solution or less

odor description:
at 10.00 % in dipropylene glycol.

floral woody orris violet
Luebke, William tgsc, (1984)

odor sample from :

Union Camp Corporation

substantivity :

124 Hour(s)

properties :

appearence :

colorless to yellow clear liquid

assay :

50.00 to 100.00 %

Food Chemicals Codex Listed :

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 :

Category :

flavor and fragrance agents

IFRA critical Effect :

Sensitization

IFRA other specification :

<= 2% Pseudomethylionone

Fragrance usage is IFRA 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 :
See Note (1)

2.00 % (1)

Category 2 :

2.60 %

Category 3 :

10.60 %

Category 4 :

31.70 %

Category 5 :

16.70 %

Category 6 :
See Note (1)

50.70 % (1)

Category 7 :

5.30 %

Category 8 :

2.00 %

Category 9 :

5.00 %

Category 10 :

2.50 %

Category 11 :

See Note (2)

Notes :

For this material, for pragmatic reasons, restrictive levels allowed by the QRA for certain categories but actually being higher than those already in place before applying the QRA, will temporarily not be implemented until the end of a 5 year monitoring phase. At the end of the 5 years the position will be reevaluated again.

(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).

(2) Category 11 includes all non-skin contact or incidental skin contact products. Due to the negligible skin contact from these types of products there is no justification for a restriction of the concentration of this fragrance ingredient in the finished product.

use level in formulae for use in cosmetics :

0.0160 %

dermal systemic exposure in cosmetic products :

0.0004 mg/kg/day (IFRA, 2001)

recommendation for (E)-alpha-methyl ionone (44-50%) flavor usage levels up to :

10.0000 ppm in the flavor.

safety references :

EPI System :

view

IFRA :

IFRA - ( Found under : Methyl ionone, mixed isomers )

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 :

other :

listed

listed

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

View

synonyms :
(E)-1-(2,6,6-	trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one
soluble in :
	alcohol
insoluble in :
	water
stability :
potential blenders : note
	boronia absolute	FL/FR
	diethyl dimethyl-2-cyclohexenone	FR
	dihydro-alpha-ionone	FL/FR
	dimethyl alpha-ionone	FR
	dimethyl ionone	FR
	ethyl myristate	FL/FR
alpha-	ionone	FL/FR
(E)-beta-	methyl ionone	FL/FR
iso-alpha-	methyl ionone	FL/FR
(E)-alpha-	methyl ionone (50-60%)	FL/FR
alpha-iso	methyl ionone (60% min.)	FL/FR
alpha-iso	methyl ionone (70% min.)	FL/FR
(E)-alpha-	methyl ionone (74-80%)	FL/FR
alpha-iso	methyl ionone (80% min.)	FL/FR
alpha-iso	methyl ionone (90% min.)	FL/FR
	methyl ionone gamma supreme	FL/FR
	methyl ionyl acetate	FL/FR
	orris pyridine	FR
	violet propanol	FR
potential uses :
	amber
	berry jam
	cassia
	chypre
	floral
	grape
	narcissus narcisse
	oriental
	orris iris
	raspberry
	rose
	tea
	violet
natural occurrence in : note
	not found in nature

information only - not sold by The Good Scents Company.

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