alpha-methyl ionone
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IUPAC name :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
InChIKey :VPKMGDRERYMTJX-UHFFFAOYAT
SMILES :CCC(=O)\C=C/C1C(=CCCC1(C)C)C
cas number :7779-30-8
% from :60.00% to 80.00%
(EINECS) number :231-926-5
fema number :2711
coe number :143
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 : 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 :5.00% 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 :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
% from :5.00% to 20.00%
(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 (IUPAC)
formula :C14 H22 O
BioActivity Analysis :438617
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 :unspecified

Suppliers :
Berje :alpha-Methyl Ionone
IFF :Methyl Ionone Alpha Extra
≥98% (sum of aldehydes)
Odor:  Woody, Floral, Violet
Smooth beeswax, orris, powdery, woody complex with violet nuances. Very diffusive and long lasting.
John D. Walsh :Methyl Ionone Alpha Extra
Sigma-Aldrich-Aldrich :1-methyl-alpha-ionone
If you get a cover box over Sigma-aldrich web page, click here to set your country of origin.

organoleptics :
odor type :powdery
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  
sweet powdery fruity floral violet beeswax orris woody
Luebke, William tgsc, (1985)
odor sample from :Union Camp Corporation

properties :
appearence :pale yellow clear liquid
assay : 60.00 to  80.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.92300 to 0.93100 @ 25.00 °C.
pounds per gallon - calc. : 7.680 to 7.747
specific gravity :0.92400 to 0.93200 @ 20.00 °C.
pounds per gallon - calc. : 7.698 to 7.764
refractive index :1.49700 to 1.50200 @ 20.00 °C.
boiling point : 285.00 to 286.00 °C. @ 760.00 mm Hg
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 4.39

safety :
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.


safety references :
EPI System :view
IFRA :IFRA - ( Found under : Methyl ionone, mixed isomers )
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
SCCNFP :opinion
 
 
 
 
1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one
(EINECS) number :231-926-5
chemidplus :007779308
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :7779-30-8
 
 
 
(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
 
 
 
1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one
(EINECS) number :204-843-7
chemidplus :127-43-5
EPA Substance Registry Services :127-43-5
dtp/nci :163995
 
 
 
(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 :
Leffingwell :chirality
 
1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one
fl. number :07.009
NIST Chemistry WebBook :7779308
pubchem :676345
 
(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
 
1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one
fl. number :07.010
jecfa number :399
pubchem :438617
 
(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 :
CosIng :cosmetic data
RIFM :listed
FMA :listed
synonyms :
 methyl alpha-ionone
 methyl ionone alpha extra
 methyl ionone N
 raldeine A GV
1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pent-1-en-3-one
1-(2,6,6-trimethyl-2-cyclohexen-1-yl) pent-1-en-3-one
1-(2,6,6-trimethyl-2-cyclohexenyl)-1-penten-3-one

soluble in :
 alcohol

insoluble in :
 water

potential blenders :    note
 algae absoluteFR
 allspice oilFL/FR
 allyl amyl glycolateFR
 amber carbinolFR
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
 beeswax absoluteFL/FR
 benzoin resinoidFL/FR
 benzyl acetateFL/FR
 benzyl alcoholFL/FR
 benzyl benzoateFL/FR
 benzyl cinnamateFL/FR
 benzyl isoeugenolFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bergamot oilFL/FR
 bois de rose oilFL/FR
isobutyl cinnamateFL/FR
isobutyl quinolineFR
isobutyl salicylateFL/FR
 calamus oilFR
 callitropsis oil 
 caramel furanoneFL
 cardamom seed oilFL/FR
 carrot seed oilFL/FR
 cassia bark oilFL/FR
 cassie absoluteFL/FR
 cedarwood oils 
 cedrela wood oilFR
 chloranthus spicatus absolute 
 cinnamyl alcoholFL/FR
 cistus oilFL/FR
 citronellolFL/FR
 clary sage oilFL/FR
 clove bud oilFL/FR
 clover nitrileFR
 copaiba balsam oilFL/FR
 coriander seed oilFL/FR
 costus root oilFL
 coumarinFR
para-cresyl caprylateFL/FR
 currant bud absolute blackFL/FR
 cyclamen aldehydeFL/FR
 cyclohexyl ethyl alcoholFL/FR
alpha-damasconeFL/FR
beta-damasconeFL/FR
 davana oilFL/FR
 decanolFL/FR
9-decen-1-olFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl hydroquinoneFL/FR
 elecampane absoluteFL
 estragonFL
 ethyl cinnamateFL/FR
 ethyl laurateFL/FR
 ethyl maltolFL/FR
 ethyl phenyl acetateFL/FR
 ethyl vanillinFL/FR
 eugenolFL/FR
 fir balsam absoluteFR
 floral pyranolFR
 geraniolFL/FR
 geranium oilFL/FR
 guaiacwood oilFL/FR
 gurjun balsam oilFR
 hay absoluteFR
 heliotropinFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 ho leaf oilFR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 ionones 
 juniper berry oilFL/FR
 labdanum resinoidFR
 leerallFR
 lilyallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 marine pyridineFR
 methyl acetophenoneFL/FR
 methyl anthranilateFL/FR
 methyl cedryl ketoneFL/FR
alpha-methyl cinnamaldehydeFL/FR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl heptine carbonateFL/FR
 methyl ionones 
 methyl isoeugenolFL/FR
 methyl octine carbonateFL/FR
 mimosa absoluteFL/FR
 muguet carboxaldehydeFR
 musks 
 myrrh oilFL/FR
beta-naphthyl ethyl etherFL/FR
 nerolFL/FR
 nonanalFL/FR
 nonanolFL/FR
 nutmeg oilFL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
 olibanum oilFL/FR
 opoponax oilFL/FR
 orris absoluteFL/FR
 orris pyridineFR
 oxysesquineFR
 patchouli ethanoneFR
 patchouli oilFL/FR
 peony alcoholFR
 petitgrain oilFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl anthranilateFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl propionateFL/FR
 phenethyl salicylateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
3-phenyl propyl alcoholFL/FR
 pimento berry oilFL/FR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 rose oxides 
 rosemary oilFL/FR
 sandalwood oilFL/FR
 santallFR
 strawberry glycidate 1FL/FR
alpha-terpineolFL/FR
 tetrahydrolinaloolFL/FR
 tobacco dodecaneFR
 tonka bean absoluteFR
 turmeric root oilFL/FR
gamma-undecalactoneFL/FR
10-undecen-1-alFL/FR
 vanilla absoluteFL/FR
 vanillyl acetateFL/FR
 verymossFR
 vetiver oilFL/FR
 violet leaf absoluteFL/FR
 violet methyl carbonateFR
 woody acetateFR
 woody amyleneFR
 ylang ylang oilFL/FR

potential uses :
 amber
 baby powder
 balsam
 bayberry
 beeswax cire d'abeille
 berry
 blackberry
 blueberry
 bouquet
 broom genet genista
 carnation dianthus oeillet
 cassia
 cassie acacia farnesiana
 cedar
 cherry
 cherry blossom
 chypre
 cranberry
 cyclamen
 fern fougere
 fetes
 floral
 fruit
 gardenia
 ginger white ginger
 heather
 honey miel
 jasmin
 jonquil narcissus jonquilla
 leather
 leather russian leather
 maja
 millefleurs
 mimosa wattle
 moss
 muguet lily of the valley
 musk
 oakmoss mousse de chene
 oriental
 orris iris
 patchouli
 petunia
 pine needle
 potpourri
 powder
 prune
 raspberry
 rose
 rose tea rose
 sandalwood
 spice
 strawberry
 tutti frutti
 violet
 wallflower giroflee
 wistaria wisteria glycine
 woody

natural occurrence in :    note
 not found in nature  

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