alpha-isomethyl ionone (50% min.)
 
Notes:
Blends well with woody notes. Gives good body. Used as a food additive [EAFUS]
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Fragrance Demo Formulas    Flavor Demo Formulas
(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one (50% min.) (Click)
CAS Number: 127-51-5Picture of molecule
% from: 50.00% to 59.00%
ECHA EINECS - REACH Pre-Reg: 204-846-3
FDA UNII:9XP4LC555B
FEMA Number: 2714
CoE Number: 169
XlogP3-AA: 3.30 (est)
Molecular Weight: 206.32854000
Formula: C14 H22 O
NMR Predictor: Predict (works with chrome or firefox)
Also(can) Contains: (E)-alpha-methyl ionone (74-80%) 14.00% to 31.00%
 beta-isomethyl ionone 3.00% to 7.00%
 (E)-beta-methyl ionone 1.00% to 4.00%
 pseudomethyl ionone 0.10% to 2.00%
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
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Perfumer and Flavorist: Search
Google Patents: Search
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EU Patents: Search
Pubchem Patents: Search
JECFA Food Flavoring: 404  alpha-isomethylionone (50% min.)
Flavis Number: 07.036 (Old)
DG SANTE Food Flavourings: 07.036  alpha-isomethyl ionone
FEMA Number: 2714  alpha-isomethylionone (50% min.)
FDA Mainterm: ALPHA-ISOMETHYLIONONE
FDA Regulation:
FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.
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Physical Properties:
Appearance: colorless to yellow clear oily liquid (est)
Assay: 94.00 to 100.00 % sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity: 0.92600 to 0.93500 @  25.00 °C.
Pounds per Gallon - (est).: 7.705 to  7.780
Refractive Index: 1.49600 to 1.50400 @  20.00 °C.
Boiling Point: 76.00 °C. @ 0.30 mm Hg
Boiling Point: 231.00 to  232.00 °C. @ 760.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure: 0.006000 mm/Hg @ 20.00 °C.
Vapor Density: 7.0 ( Air = 1 )
Flash Point: > 212.00 °F. TCC ( > 100.00 °C. )
logP (o/w): 4.315
Shelf Life: 36.00 month(s) or longer if stored properly.
Storage: store in cool, dry place in tightly sealed containers, protected from heat and light.
Soluble in:
 alcohol
 dipropylene glycol
 paraffin oil
 water, 2.98 mg/L @ 25 °C (est)
Stability:
 acid cleaner
 alcoholic lotion
 deo stick
 detergent perborate
 fabric softener
 hair spray
 hard surface cleaner
 liquid detergent
 non-discoloring in most media
 shampoo
 soap
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Organoleptic Properties:
Odor Type: floral
Odor Strength: medium ,
recommend smelling in a 10.00 % solution or less
Odor Description:
at 10.00 % in dipropylene glycol. 
violet sweet orris powdery floral woody
Substantivity: 124 Hour(s)
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
skin conditioning
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Safety Information:
Most important hazard(s):
Xi N - Irritant, Dangerous for the environment.
  R 38 - Irritating to skin.
R 43 - May cause sensitisation by skin contact.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 37 - Wear suitable gloves.
Oral/Parenteral Toxicity:
  oral-rat LD50  > 5000 mg/kg

Dermal Toxicity:
  skin-rabbit LD50 > 5000 mg/kg

Inhalation Toxicity:
  Not determined
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Safety in Use Information:
Category: flavor and fragrance agents
IFRA Critical Effect: Sensitization
IFRA Other Specification: <= 2% Pseudomethylionone
IFRA: View Standard
Fragrance usage is IFRA RESTRICTED. View Standard for complete information.
Please review all IFRA documents for complete information.
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.

 
Maximised Survey-derived Daily Intakes (MSDI-EU): 4.70 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 1.00 (μg/capita/day)
Structure Class: I
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 Flavor Ingredient Library
publication number: 3
Click here to view publication 3
 average usual ppmaverage maximum ppm
baked goods: -4.30000
beverages(nonalcoholic): -0.97000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -0.80000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.98000
fruit ices: -0.98000
gelatins / puddings: -0.05000
granulated sugar: --
gravies: --
hard candy: -4.90000
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: --
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Safety References:
Flavor & Extract Manufacturers Association (FEMA) reference(s):
The FEMA GRAS assessment of alicyclic substances used as flavor ingredients.View pdf
European Food Safety Athority(efsa): Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
European Food Safety Authority (EFSA) reference(s):
Flavouring Group Evaluation 213: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19
View page or View pdf
Flavouring Group Evaluation 210: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 of FGE.19[1]
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 210 Revision 2 (FGE.210Rev2): Consideration of genotoxic potential for a,-unsaturated alicyclic ketones and precursors from chemical subgroup 2.4 of FGE.19
View page or View pdf
EPI System: View
EPA Substance Registry Services (TSCA): 127-51-5
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 5372174
National Institute of Allergy and Infectious Diseases: Data
SCCNFP: opinion
WGK Germany:2
 (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one (50% min.)
Chemidplus: 0000127515
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References:
Leffingwell: Chirality or Article
 (E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one (50% min.)
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 127-51-5
Pubchem (cid): 5372174
Pubchem (sid): 135016869
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS): View
HMDB (The Human Metabolome Database): HMDB31738
FooDB: FDB008406
YMDB (Yeast Metabolome Database): YMDB01634
Export Tariff Code: 2914.23.0000
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
No odor group found for these
alpha-acorenol 
1-(2-tert-butyl cyclohexyl)-4-(piperidine-1-carbonyl) pyrrolidin-2-one 
 amchoor powder 
amber
 amber powdery floral fragranceFR
 cistus ladaniferus resinoidFR
animal
 animal carbolactoneFR
 costus valerolactoneFR
balsamic
 benzyl cinnamateFL/FR
 copaiba balsam oilFL/FR
 ethyl cinnamateFL/FR
 opoponax oil (balsamodendron kafal)FL/FR
floral
 cassie absoluteFL/FR
 dihydrojasmoneFL/FR
 dimethyl anthranilateFL/FR
 heliotropyl acetoneFL/FR
 hydroxycitronellalFL/FR
beta-ionolFL/FR
(E)-beta-iononeFL/FR
alpha-iononeFL/FR
 ionone mixed isomersFL/FR
 iris specialtyFR
N-methyl iononeFR
alpha-isomethyl ionone (90% min.)FL/FR
 mimosa absolute franceFL/FR
 mimosa absolute replacerFR
 nerolidolFL/FR
 orris butenoneFR
 orris rhizome absolute (iris pallida)FL/FR
 orris rhizome concrete butter (iris pallida)FL/FR
 orris rhizome resinoid (iris pallida)FL/FR
 papaya isobutyrateFL/FR
 petitgrain mandarin oil terpenelessFL/FR
beta-phenethyl angelate 
 phenethyl anthranilateFL/FR
 rhodinyl acetateFL/FR
fruity
 acetyl methyl anthranilateFL/FR
beta-ionone epoxideFL/FR
 tropical iononeFL/FR
green
 hexyl 2-methyl butyrateFL/FR
1-methoxy-2,7-octadiene 
herbal
 acorus calamus root oilFR
 clary sage oil franceFL/FR
2-cyclohexyl cyclohexanoneFR
 daucus carota fruit oilFL/FR
 ilex paraguariensis leaf solid extractFR
 rosemary oil spainFL/FR
melon
 watermelon ketoneFR
musk
 musk amberolFR
 musk indaneFR
 musk indanoneFR
 musk tetralinFR
6,7,8,9-tetrahydro-7,7,8,9,9-pentamethyl-5H-cyclopenta[H]quinazolineFR
orris
2(1)-orris butanalFL/FR
powdery
 dimethyl iononeFR
alpha-methyl iononeFL/FR
(E)-alpha-methyl ionone (44-50%)FL/FR
(E)-alpha-methyl ionone (50-60%)FL/FR
(E)-alpha-methyl ionone (74-80%)FL/FR
spicy
 allspice berry oilFL/FR
para-anisyl formateFL/FR
 elettaria cardamomum seed oilFL/FR
isoeugenyl acetateFL/FR
 origanum majorana oilFL/FR
 turmeric root oil chinaFL/FR
terpenic
 frankincense oilFL/FR
 juniperus communis fruit oilFL/FR
tropical
 genet absoluteFL/FR
 patchwoodFR
vanilla
 heliotropyl alcoholFL/FR
waxy
 ethyl myristateFL/FR
woody
cis-3-tert-butyl cyclohexyl acetate 
 cedarwood oil virginiaFR
 cedrela wood oilFR
isolongifolene epoxideFR
 methyl cedryl ketoneFL/FR
 sandal pentenoneFR
 sandalwood oilFL/FR
4,6,11-trimethyl-5-oxatricyclo(6.2.2.0*4,9*)dodec-6-eneFR
 
For Flavor
 
No flavor group found for these
alpha-acorenol 
cis-3-tert-butyl cyclohexyl acetate 
 elecampane root absoluteFL
 heliotropyl alcoholFL/FR
beta-ionone epoxideFL/FR
 ionone mixed isomersFL/FR
1-methoxy-2,7-octadiene 
(E)-alpha-methyl ionone (44-50%)FL/FR
(E)-alpha-methyl ionone (50-60%)FL/FR
2(1)-orris butanalFL/FR
beta-phenethyl angelate 
 amchoor powder 
balsamic
 copaiba balsam oilFL/FR
 ethyl cinnamateFL/FR
 opoponax oil (balsamodendron kafal)FL/FR
berry
 heliotropyl acetoneFL/FR
bitter
1-(2-tert-butyl cyclohexyl)-4-(piperidine-1-carbonyl) pyrrolidin-2-one 
coconut
6-methyl coumarinFL
floral
 dihydrojasmoneFL/FR
beta-ionolFL/FR
alpha-iononeFL/FR
(E)-alpha-methyl ionone (74-80%)FL/FR
alpha-isomethyl ionone (90% min.)FL/FR
 orris rhizome concrete butter (iris pallida)FL/FR
 orris rhizome resinoid (iris pallida)FL/FR
 phenethyl anthranilateFL/FR
 rhodinyl acetateFL/FR
 tropical iononeFL/FR
fruity
 acetyl methyl anthranilateFL/FR
 dimethyl anthranilateFL/FR
alpha-methyl iononeFL/FR
 petitgrain mandarin oil terpenelessFL/FR
green
 hexyl 2-methyl butyrateFL/FR
 nerolidolFL/FR
 papaya isobutyrateFL/FR
hay
 genet absoluteFL/FR
herbal
 clary sage oil franceFL/FR
 daucus carota fruit oilFL/FR
 marrubium vulgare extractFL
 origanum majorana oilFL/FR
 rosemary oil spainFL/FR
orris
 costus root oilFL
spicy
 allspice berry oilFL/FR
para-anisyl formateFL/FR
 benzyl cinnamateFL/FR
 cassie absoluteFL/FR
 elettaria cardamomum seed oilFL/FR
isoeugenyl acetateFL/FR
 turmeric root oil chinaFL/FR
sweet
 orris rhizome absolute (iris pallida)FL/FR
terpenic
 juniperus communis fruit oilFL/FR
waxy
 ethyl myristateFL/FR
 hydroxycitronellalFL/FR
 mimosa absolute franceFL/FR
woody
 frankincense oilFL/FR
(E)-beta-iononeFL/FR
 methyl cedryl ketoneFL/FR
 sandalwood oilFL/FR
 
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Potential Uses:
 anais anais 
 beeswax cire d'abeilleFL/FR
 berryFR
 blueberryFR
 cassiaFR
 charlie 
 chloe 
 chypreFR
 cranberryFR
 cyclamenFR
 diffusion 
 estee 
 fidji 
 fir needle pine needleFL/FR
 floralFR
 fruitFR
 genet genista broomFR
 l'air du temps 
 l'heure bleue 
 l'origan 
 leatherFR
 leather russianFR
 mimosaFR
 norell 
 oakmoss mousse de chene mossFR
 orientalFR
 paris 
 patchouliFR
 pruneFR
 raspberryFR
 roseFR
 strawberryFR
 vika cologne 
 violetFR
Synonyms   Articles   Notes   Search   Top
Occurrence (nature, food, other): note
 not found in nature
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Synonyms:
3-buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-
 gammanolene
 iraldeine gamma
isoiraldeine pure
 irisantheme
 meth ionone gamma A tocopherol (IFF)
 meth ionone gamma coeur (IFF)
 meth ionone gamma pure (IFF)
alpha-isomethyl ionone
iso-alpha-methyl ionone
gamma-methyl ionone (so called)
 methyl ionone gamma
 methyl ionone gamma A (IFF)
 methyl ionone gamma coeur (IFF)
 methyl ionone gamma extra
 methyl ionone gamma pure
 methyl ionone gamma regular
 methyl ionone gamma supreme
 methyl ionone gamma suprime
(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one (50% min.)
(3E)-3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
(E)-3-methyl-4-(2,6,6-trimethyl-cyclohex-2-enyl)-but-3-en-2-one
(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one
alpha-isomethylionone (50% min.)
 methylionone gamma D
 methylyl ionone gamma pure
 raldeine gamma
4,2,6,6-trimethyl-2-cyclohexen-1-yl-3-methyl-3-buten-2-one
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