alpha-isomethyl ionone (50% min.)
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Notes :
Blends well with woody notes. Gives good body.
 
Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here.
 
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 :50.00% to 59.00%
(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)-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 :14.00% to 31.00%
(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)-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 :3.00% to 7.00%
(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 :(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 :1.00% to 4.00%
(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 :(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
Suppliers :
Berje :Methyl Ionone Gamma
Fleurchem :ionone, gamma methyl
IFF :Methyl Ionone Gamma A
Odor:  Woody, Floral, Violet
Woody, tobacco, floral (orris and violet). Powdery tone. Great strength as both top and body notes. Excellent performance to cost ratio.
IFF :Methyl Ionone Gamma Pure
Odor:  Woody, Floral, Violet
Woody, tobacco, floral (orris and violet). Powdery tone. Great strength as both top note and body notes. Excellent performance to cost ratio.
John D. Walsh :Methyl Ionone Gamma Coeur
John D. Walsh :Methyl Ionone Gamma Extra
John D. Walsh :Methyl Ionone Gamma Pure
John D. Walsh :Methyl Ionone Gamma
Penta :gamma-methyl ionone regular
Penta :irisantheme
Penta :methyl ionone gamma extra
organoleptics :
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
Luebke, William tgsc, (1985)
odor sample from :Union Camp Corporation
substantivity :124  Hour(s)
properties :
appearence :colorless to yellow clear oily liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.92500 to 0.93500 @ 25.00 °C.
pounds per gallon - calc. : 7.697 to 7.780
refractive index :1.49650 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
vapor pressure :0.00600 mm/Hg @ 20.00 °C.
vapor density :7.0 ( Air = 1 )
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 4.41
shelf life : 24.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
safety :
most important hazard(s) : Xi N - Irritant, Dangerous for the environment.
Oral Toxicity(LD50) : 
  Oral-Rat    >5.00  gm/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5.00  gm/kg

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 : 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 :+ trim( form.ifraset.fields[ "Category11" ].value ) +
 Notes :
recommendation for alpha-isomethyl ionone (50% min.) flavor usage levels up to :
  25.0000 ppm in the flavor.
safety references :
msds :msds
EPI System :view
IFRA :IFRA - ( Found under : Methyl ionone, mixed isomers )
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
SCCNFP :opinion
 
WGK Germany :2
 
 
 
 
(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)-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)-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
 
 
 
(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
 
 
 
(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
 
(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)-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)-3-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one
fl. number :07.041
NIST Chemistry WebBook :2309173677
pubchem :675242
 
(E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one
NIST Chemistry WebBook :2810320773
pubchem :3748531
 
(4E,6E)-7,11-dimethyldodeca-4,6,10-trien-3-one
pubchem :48419733
Cosmetics :
Cosmetic uses : perfuming agents
skin conditioning
other :
CosIng :cosmetic data
 C of A
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 gammanolene
 iraldeine gamma
 irisantheme
alpha-isomethyl ionone
iso-alpha-methyl ionone
gamma-methyl ionone (so called)
 methyl ionone gamma A
 methyl ionone gamma supreme
(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one
3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
 raldeine gamma
4,2,6,6-trimethyl-2-cyclohexen-1-yl-3-methyl-3-buten-2-one
soluble in :
 alcohol
 dipropylene glycol
 paraffin oil
insoluble in :
 water
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
potential blenders :    note
 animal carbolactoneFR
 calamus oilFR
 callitropsis oil 
 cardamom seed oilFL/FR
 carrot seed oilFL/FR
 cassie absoluteFL/FR
 cedarwood oilFR
 cedrela wood oilFR
 chloranthus spicatus absolute 
 clary sage oilFL/FR
 copaiba balsam oilFL/FR
 costus root oilFL
 costus valerolactoneFR
 dihydrojasmoneFL/FR
 elecampane absoluteFL
 estragonFL
isoeugenyl acetateFL/FR
 heliotropyl acetoneFL/FR
 hexyl 2-methyl butyrateFL/FR
 hydroxycitronellalFL/FR
 juniper berry oilFL/FR
 labdanum resinoidFR
 leather notes 
 methyl cedryl ketoneFL/FR
 methyl ionones 
 mimosa absoluteFL/FR
 nerolidolFL/FR
 olibanum oilFL/FR
 opoponax oilFL/FR
 orris absoluteFL/FR
 oxysesquineFR
 phenethyl anthranilateFL/FR
 pimento berry oilFL/FR
 rosemary oilFL/FR
 sandalwood oilFL/FR
 turmeric root oilFL/FR
 watermelon ketoneFR
 woody notes 
 woody violet notes 
potential uses :
 anais anais
 beeswax cire d'abeille
 berry
 blueberry
 broom genet genista
 cassia
 charlie
 chloe
 chypre
 cranberry
 cyclamen
 diffusion
 estee
 fidji
 floral
 fruit
 l'air du temps
 l'heure bleue
 l'origan
 leather
 leather russian leather
 mimosa wattle
 moss
 norell
 oakmoss mousse de chene
 oriental
 paris
 patchouli
 pine needle
 prune
 raspberry
 rose
 strawberry
 vika cologne
 violet
natural occurrence in :    note
 not found in nature  


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