beta-isomethyl ionone
Notes :
Blends well with woody notes. Gives good body.
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
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
(EINECS) number :201-231-1
cas number :79-89-0
% from :50.00% to 75.00%
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
 
 
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
(EINECS) number :264-140-6
cas number :63429-28-7
% from :15.00% to 45.00%
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
 
 
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
(EINECS) number :204-842-1
cas number :127-42-4
% from :0.10% to 5.00%
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
 
 
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
(EINECS) number :204-846-3
cas number :127-51-5
% from :1.00% to 10.00%
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
 
 
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
(EINECS) number :247-878-3
cas number :26651-96-7
% from :0.10% to 2.00%
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
 
 
fda reg :unspecified h. number :2914.23.0000
organoleptics : 
odor type :floral
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
woody ambergris waxy orris floral
properties : 
appearence :pale yellow to yellow clear liquid
assay : 50.00 -  75.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.93100 - 0.93900 @ 25.00 °C.
pounds per gallon - calc. : 7.747 to 7.813
specific gravity :0.93200 - 0.94000 @ 20.00 °C.
pounds per gallon - calc. : 7.764 to 7.831
refractive index :1.50500 - 1.51000 @ 20.00 °C.
safety : 
Oral Toxicity(LD50) : Oral-Rat    >5.00  gm/kg    
Dermal Toxicity(LD50) : Skin-Rabbit  >5.00  gm/kg    
  
flash point ( Deg. F. ) :> 212.00  °F.  TCC  ( > 100.00 °C. )
  
IFRA critical Effect :Sensitization
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 beta-isomethyl ionone) must not exceed 5% in the candle.

safety links : 
(EINECS) number :201-231-1
chemidplus :000079890
epa-srs :79-89-0
  
(EINECS) number :264-140-6
chemidplus :063429287
epa-srs :63429-28-7
  
(EINECS) number :204-842-1
chemidplus :000127424
epa-srs :127-42-4
  
(EINECS) number :204-846-3
chemidplus :000127515
epa-srs :127-51-5
  
(EINECS) number :247-878-3
chemidplus :26651-96-7
epa-srs :26651-96-7
  
ifra :ifra - ( Found under : Pseudomethylionones )
other : 
 
references : 
pubchem :675242
NIST Chemistry WebBook :2309173677
  
pubchem :3748531
NIST Chemistry WebBook :2810320773
  
pubchem :197307
NIST Chemistry WebBook :1074655180
  
pubchem :197309
NIST Chemistry WebBook :2434520876
  
pubchem :48419733
  
synonyms :
delta-iraldeine
beta-isomethyl ionone
delta-methyl ionone (so called)
3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
gamma-methyl-beta-ionone
isomethyl-beta-ionone
4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-methyl-3-buten-2-one
4-(2,6,6-trimethyl-1-cyclohexenyl)-3-methyl-3-buten-2-one
soluble in :
 alcohol
insoluble in :
 water
stability :
 bath foam
 detergent
 hair spray
 non-discoloring in most media
 shampoo
 soap
(odor and/or flavor) blends with :
 acetoin
 algae absolute
 allspice oil
 allyl amyl glycolate
 amber carbinol
alpha-amyl cinnamaldehyde
isoamyl salicylate
 amyris wood oil
 animal carbolactone
para-anisaldehyde
para-anisyl alcohol
 beeswax absolute
 benzoin resinoid
 benzyl acetate
 benzyl alcohol
 benzyl benzoate
 benzyl cinnamate
 benzyl isoeugenol
 benzyl propionate
 benzyl salicylate
 bergamot oil
 bois de rose oil
isobutyl cinnamate
isobutyl quinoline
isobutyl salicylate
 calamus oil
 callitropsis oil
 caramel furanone
 cardamom seed oil
 carrot seed oil
 cassia bark oil
 cassie absolute
 cedarwood oils
 cedrela wood oil
 chloranthus spicatus absolute
 cinnamyl alcohol
 cistus oil
 citronellol
 clary sage oil
 clove bud oil
 clover nitrile
 copaiba balsam oil
 coriander seed oil
 costus root oil
 costus valerolactone
 coumarin
para-cresyl caprylate
 currant bud absolute black
 cyclamen aldehyde
 cyclohexyl ethyl alcohol
 davana oil
 decanol
9-decen-1-ol
 dihydrojasmone
 dimethyl anthranilate
 dimethyl benzyl carbinol
 dimethyl benzyl carbinyl acetate
 dimethyl benzyl carbinyl butyrate
 dimethyl hydroquinone
 elecampane absolute
 estragon
 ethyl cinnamate
 ethyl laurate
 ethyl maltol
 ethyl phenyl acetate
 ethyl vanillin
 eugenol
isoeugenyl acetate
 fir balsam absolute
 floral pyranol
 geraniol
 geranium oil
 guaiacwood oil
 gurjun balsam oil
 hay absolute
 heliotropin
 heliotropyl acetone
(Z)-3-hexen-1-yl salicylate
 hexyl 2-methyl butyrate
alpha-hexyl cinnamaldehyde
 ho leaf oil
 hyacinth ether
 hydroxycitronellal
 ionones
 juniperberry oil
 labdanum resinoid
 leerall
 lilyall
 linalool
laevo-linalool
 linalool oxide
 linalyl acetate
 marine pyridine
 methyl acetophenone
 methyl anthranilate
 methyl cedryl ketone
alpha-methyl cinnamaldehyde
 methyl cinnamate
 methyl dihydrojasmonate
 methyl heptine carbonate
 methyl ionones
 methyl isoeugenol
 methyl octine carbonate
 mimosa absolute
 muguet carboxaldehyde
 musks
 myrrh oil
beta-naphthyl ethyl ether
 nerol
 nerolidol
 nonanal
 nonanol
 nutmeg oil
 oakmoss absolute
 ocean propanal
 olibanum oil
 opoponax oil
 orris absolute
 orris pyridine
 oxysesquine
 patchouli ethanone
 patchouli oil
 peony alcohol
 petitgrain oil
 phenethyl acetate
 phenethyl alcohol
 phenethyl anthranilate
 phenethyl isobutyrate
 phenethyl phenyl acetate
 phenethyl propionate
 phenethyl salicylate
 phenyl acetaldehyde dimethyl acetal
3-phenyl propionaldehyde
3-phenyl propyl alcohol
 pimento berry oil
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
 rhodinol
 rose butanoate
 rose oxides
 rosemary oil
 sandalwood oil
 santall
 strawberry glycidate 1
alpha-terpineol
 tetrahydrolinalool
 tobacco dodecane
 tonka bean absolute
 turmeric root oil
gamma-undecalactone
10-undecen-1-al
 vanilla absolute
 vanillyl acetate
 verymoss
 vetiver oil
 violet leaf absolute
 violet methyl carbonate
 watermelon ketone
 woody acetate
 woody amylene
 ylang ylang oil
(odor and/or flavor) used in :
 a suma
 amber
 amour-amour
 anais anais
 angel
 arpege
 baby powder
 balsam
 bayberry
 beeswax cire d'abeille
 berry
 blackberry
 blue dream
 blue grass
 blue mist
 blueberry
 bouquet
 broom genet genista
 cabochard
 carnation dianthus oeillet
 cassia
 cassie acacia farnesiana
 cedar
 chanel #5
 charlie
 cherry
 cherry blossom
 chloe
 chypre
 cinq fleurs forvil
 cranberry
 cyclamen
 diffusion
 estee
 fern fougere
 fetes
 fidji
 fixer
 floral
 florida breeze
 fruit
 gardenia
 ginger white ginger
 heather
 honey miel
 jasmin
 je reviens
 jicky
 jonquil narcissus jonquilla
 joy
 l'air du temps
 l'heure bleue
 l'origan
 leather
 leather russian leather
 lux beauty shower soap
 maja
 millefleurs
 mimosa wattle
 mint
 moss
 muguet lily of the valley
 musk
 my sin
 nemesia
 norell
 oakmoss mousse de chene
 ophira
 oriental
 orris iris
 paris
 patchouli
 petunia
 pine needle
 potpourri
 powder
 presence
 prune
 raspberry
 rose
 rose tea rose
 sandalwood
 scandal
 shalimar
 spice
 strawberry
 tutti frutti
 vika cologne
 violet
 vol de nuit
 wallflower giroflee
 wistaria wisteria glycine
 woody
 zibeline
natural occurrence in :
not found in nature



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