alpha-ionone
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Notes :
Leaf effects with mhc. new car accord: 0.01 - dimethyl benzyl carbinyl acetate 0.01 - alpha-ionone 0.05 - heptyl cyclopentanone 0.01 - musk gx 0.05 - aldehyde C-14 0.01 - dihydroisojasmonate
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :(E)-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one
InChI :InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3
InChIKey :UZFLPKAIBPNNCA-UHFFFAOYAT
SMILES :CC1=CCCC(C1\C=C\C(=O)C)(C)C
cas number :127-41-3
% from :79.00% to 94.00%
(EINECS) number :204-841-6
beilstein number :3197885
fema number :2594
coe number :141
jecfa number :388
fl. number :07.007
molar refractivity :61.70 ± 0.3 cm3
parachor :492.0 ± 6.0 cm3
index of refraction :1.511 ± 0.02
surface tension :32.7 ± 3.0 dyne/cm
density :0.935 ± 0.06 g/cm3
polarizability :24.46 ± 0.5 10-24cm3
XlogP : 4.10
molecular weight : 192.2973000 (IUPAC)
formula :C13 H20 O
BioActivity Analysis :92144
NMR Predictor :Predict
 
 
IUPAC name :(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one
InChI :InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKey :PSQYTAPXSHCGMF-BQYQJAHWBX
SMILES :CC1=C(C(CCC1)(C)C)\C=C\C(=O)C
cas number :14901-07-6
% from :4.00% to 20.00%
(EINECS) number :238-969-9
beilstein number :1909544
fema number :2595
coe number :142
fl. number :07.008
molar refractivity :61.70 ± 0.3 cm3
parachor :490.3 ± 6.0 cm3
index of refraction :1.517 ± 0.02
surface tension :33.6 ± 3.0 dyne/cm
density :0.944 ± 0.06 g/cm3
polarizability :24.46 ± 0.5 10-24cm3
XlogP : 3.60
molecular weight : 192.2973000 (IUPAC)
formula :C13 H20 O
BioActivity Analysis :99585
NMR Predictor :Predict
 
 
IUPAC name :(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
InChI :InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+
InChIKey :SFEOKXHPFMOVRM-BQYQJAHWBW
SMILES :CC(=O)\C=C\C1C(=C)CCCC1(C)C
cas number :79-76-5
% from :1.00% to 8.00%
(EINECS) number :201-223-8
fema number :3175
fl. number :07.091
molar refractivity :59.74 ± 0.4 cm3
parachor :493.6 ± 6.0 cm3
index of refraction :1.477 ± 0.03
surface tension :29.8 ± 5.0 dyne/cm
density :0.91 ± 0.1 g/cm3
polarizability :23.68 ± 0.5 10-24cm3
XlogP : 4.10
molecular weight : 192.2973000 (IUPAC)
formula :C13 H20 O
NMR Predictor :Predict
 
 
IUPAC name :(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
InChI :InChI=1/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+
InChIKey :JXJIQCXXJGRKRJ-KOOBJXAQBW
SMILES :CC(=CCC/C(=C/C=C/C(=O)C)/C)C
cas number :141-10-6
% from :0.10% to 1.00%
(EINECS) number :205-457-1
beilstein number :1722925
fema number :4299
coe number :11191
fl. number :07.198
molar refractivity :62.16 ± 0.3 cm3
parachor :508.4 ± 4.0 cm3
index of refraction :1.475 ± 0.02
surface tension :28.1 ± 3.0 dyne/cm
density :0.871 ± 0.06 g/cm3
polarizability :24.64 ± 0.5 10-24cm3
XlogP : 3.50
molecular weight : 192.2973000 (IUPAC)
formula :C13 H20 O
NMR Predictor :Predict
 
 
export tariff code :2914.23.0000
fda reg :172.515
Suppliers :
Advanced Biotech :alpha-ionone
90% min. (mixed isomers) natural
Odor:  Berry, Violet, Woody
Advanced Biotech :alpha-ionone
50-56% min. (in etoh) natural
Odor:  Alcoholic, Berry, Violet
Bedoukian Research :alpha-IONONE BRI
≥91.0%, FCC, Kosher
Odor:  A high purity alpha ionone with a clean, warm violet, woody odor.
Berje :Ionone 70
alpha-
Berje :Ionone 80
alpha-
Cargill - Alfrebro :alpha-IONONE
10% in Ethanol, natural, Kosher
Cargill - Alfrebro :alpha-IONONE
50% in Ethanol, natural, Kosher
Cargill - Alfrebro :alpha-IONONE
natural, Kosher
Fleurchem :alpha-ionone
natural
Fleurchem :alpha-ionone
IFF :Ionone 100%
≥90% (sum of isomers)
Odor:  Woody, Floral, Violet
IFF :Ionone Alpha
Odor:  A fine quality of alpha ionone. This is the most floral and most violet-like of all the ionones.
John D. Walsh :Ionone Alpha Regular
John D. Walsh :Ionone Alpha White Coeur
Moellhausen :alpha-ionone
70% min. nature identical kosher
Odor:  floreal, cedar wood, in dilution violet and orris note
Flavor:  warm, raspberry, strawberry, floreal
Mooreganics :alpha-Ionone
Natural (Organic Compliant)
Penta :alpha-ionone
Sigma-Aldrich-SAFC :a-Ionone
≥90%, Kosher, FG
Odor:  berry; cherry; woody; raspberry; violet
Sigma-Aldrich-SAFC :a-Ionone
≥84%, natural, FG
Odor:  berry; cherry; woody; raspberry; violet
Takasago :alpha-Ionone Extra
≥80% as alpha-Ionone
Odor:  Warm-woody, balsamic-floral
Takasago :alpha-Ionone
≥70% as alpha-Ionone
Odor:  Warm-woody, balsamic-floral
Ungerer :alpha-Ionone Refined
Vigon :Ionone Alpha Irisone Alpha
90%
Odor:  FLORAL, WOODY, ORRIS-LIKE
Vigon :Ionone Alpha Irisone Pure
60%
Odor:  FLORAL ODORS, PRIMARILY OF A VIOLET CHARACTER, SOMEWHAT ON THE WOODY-FRUITY SIDE.
organoleptics :
odor type :floral
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :¹
at 10.00 % in dipropylene glycol.  		sweet woody floral violet orris tropical fruity
odor sample from :Givaudan Corporation
substantivity :112  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 85.00 to 100.00 %   sum of isomers
additional assay information :min 95% sum of isomers
Food Chemicals Codex Listed :Yes
specific gravity :0.92700 to 0.93500 @ 25.00 °C.
pounds per gallon - calc. : 7.714 to 7.780
specific gravity :0.92800 to 0.93600 @ 20.00 °C.
pounds per gallon - calc. : 7.731 to 7.798
refractive index :1.49900 to 1.50400 @ 20.00 °C.
boiling point : 131.00 °C. @ 13.00 mm Hg
boiling point : 237.00 to 238.00 °C. @ 760.00 mm Hg
vapor pressure :0.00100 mm/Hg @ 20.00 °C.
vapor density :7 ( Air = 1 )
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 3.85
shelf life : 24.00 month(s) or longer if stored properly.
storage :refrigerate in tightly sealed containers.
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
R 42/43 - May cause sensitization by inhalation and skin contact.
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) :
  Oral-Rat    4590.00  mg/kg

Dermal Toxicity(LD50) :
  Skin-Rabbit  2270.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :270.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :150.00 (μg/capita/day)
Structure Class :I
 
IFRA other specification :<= 2% Pseudoionone
recommendation for alpha-ionone usage levels up to :
  10.0000 % in the fragrance concentrate.
recommendation for alpha-ionone usage levels up to :
  50.0000 ppm in the flavor.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
msds :msds
EPI System :view
IFRA :IFRA - ( Found under : Pseudoionone (2,6-Dimethylundeca-2,6,8-trien-10-one) )
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 (E)-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one
(EINECS) number :204-841-6
RTECS :EN0525000 for 127-41-3
chemidplus :000127413
EPA Substance Registry Services :127-41-3
dtp/nci :34560
 
 
 (E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one
(EINECS) number :238-969-9
RTECS :EN0350000 for 14901-07-6
chemidplus :014901076
EPA Substance Registry Services :14901-07-6
dtp/nci :46137
 
 
 (E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
(EINECS) number :201-223-8
chemidplus :000079765
EPA Substance Registry Services :79-76-5
 
 
 (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
(EINECS) number :205-457-1
RTECS :YQ2833700 for 141-10-6
chemidplus :000141106
EPA Substance Registry Services :141-10-6
references :
 (E)-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one
fl. number :07.007
jecfa number :388
NIST Chemistry WebBook :72367325
pubchem :173451
 (E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one
fl. number :07.008
pubchem :10536180
 (E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
fl. number :07.091
NIST Chemistry WebBook :2527110002
pubchem :203602
 (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
fl. number :07.198
NIST Chemistry WebBook :1341067887
pubchem :10519911
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (1983)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
 C of A
synonyms :
(E)-alpha-cyclocitrylidene acetone
trans-alpha-cyclocitrylidene acetone
(±)-(E)-alpha-ionone
(±)-trans-alpha-ionone
(E)-alpha-ionone
trans-alpha-ionone
(E)-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one
(E)-(±)-4,2,6,6-trimethyl-2-cyclohexen-1-yl-3-buten-2-one
trans-4,2,6,6-trimethyl-2-cyclohexen-1-yl-3-buten-2-one
(E)-(±)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
(E)-(1)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
(3E)-(±)-4-(2,6,6-trimethyl-4-cyclohexen-1-yl)-3-buten-2-one
soluble in :
 alcohol
 dipropylene glycol
 fixed oils
 paraffin oil
insoluble in :
 water
 glycerin
stability :
 acid cleaner
 alcoholic lotion
 antiperspirant
 deo stick
 detergent perborate
 fabric softener
 hard surface cleaner
 liquid detergent
 non-discoloring in most media
 shampoo
 soap
(odor and/or flavor) blends with :
 allyl amyl glycolate
beta-amberone
isoamyl benzoate
alpha-amyl cinnamaldehyde
isoamyl salicylate
 amyris wood oil
 animal carbolactone
para-anisyl acetate
para-anisyl alcohol
 atractylis absolute
 bay leaf oil
 beeswax absolute
 benzyl acetate
 benzyl propionate
 benzylidene acetone
 bois de rose oil
isobutyl cinnamate
 caraway seed oil
 carrot seed oil
 cassie concrete
 cinnamyl alcohol
 citronella oils
 citronellol
 citronellyl formate
 clary sage oil
 coriander seed oil
 costus valerolactone
para-cresyl caprylate
 currant bud absolute black
 cyclamen aldehyde
 cyclohexyl ethyl alcohol
alpha-damascone
beta-damascone
 davana oil
gamma-decalactone
9-decen-1-ol
 diethyl dimethyl-2-cyclohexenone
 dihydro-alpha-ionone
 dihydrojasmone
 dimethyl alpha-ionone
 dimethyl anthranilate
 dimethyl benzyl carbinyl acetate
 dimethyl benzyl carbinyl butyrate
 dimethyl benzyl carbinyl isobutyrate
 dimethyl ionone
 dodecanal
 ethyl cinnamate
 ethyl myristate
2-ethyl octine carbonate
 ethyl phenyl acetate
isoeugenyl acetate
 floral pyranol
 gardenia oxide
 geraniol
 green acetate
 gurjun balsam oil
 heliotropyl acetone
(Z)-3-hexen-1-yl benzoate
(Z)-3-hexen-1-yl salicylate
alpha-hexyl cinnamaldehyde
 hyacinth ether
 hydroxycitronellal
 ionones
alpha-ionyl acetate
alpha-irone
 irones
 leaf acetal
 leerall
 linalool
laevo-linalool
 linalool oxide
 melon nonenoate
 methyl 2-undecynoate
 methyl alpha-ionone
 methyl cedryl ketone
 methyl cinnamate
 methyl dihydrojasmonate
(E)-beta-methyl ionone
iso-alpha-methyl ionone
N-methyl ionone
pseudomethyl ionone
pseudo-isomethyl ionone
(E)-alpha-methyl ionone (44-50%)
(E)-alpha-methyl ionone (50-60%)
alpha-isomethyl ionone (60% min.)
alpha-isomethyl ionone (70% min.)
(E)-alpha-methyl ionone (74-80%)
alpha-isomethyl ionone (80% min.)
alpha-isomethyl ionone (90% min.)
 methyl ionone gamma supreme
 methyl ionones
 methyl isoeugenol
 muguet carboxaldehyde
 muguet octadienol
 musks
 myristyl alcohol
 myrtenyl isobutyrate
beta-naphthyl ethyl ether
 nerol
 nerolidol
 nonanal
 nonanol
 ocean propanal
 orris
 orris absolute
 orris butenone
 orris capronate
 orris pyridine
 orris root concrete
 patchouli ethanone
 patchouli oil
 peony alcohol
 phenethyl acetate
 phenethyl alcohol
 phenethyl anthranilate
 phenethyl phenyl acetate
 phenyl acetaldehyde dimethyl acetal
3-phenyl propionaldehyde
3-phenyl propyl alcohol
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
 rhodinol
 rose butanoate
 santall
 strawberry glycidate 1
 styralyl acetate
alpha-terpineol
 tetrahydrofurfuryl propionate
 tetrahydroionol
 tetrahydrolinalool
 tobacco dodecane
 tonka bean absolute
gamma-undecalactone
10-undecen-1-al
 vanilla absolute
 verymoss
 violet decenol
 violet dienyne
 violet flower absolute
 violet leaf absolute
 violet leaf concrete
 violet methyl carbonate
 violet nitrile
 violet notes
 violet propanol
 watermelon ketone
 woody acetate
 woody amylene
(odor and/or flavor) used in :
 abronia
 acacia
 aimant
 almond
 amber
 ambrene
 angel
 apple blossom
 apricot
 azalea
 balsam
 banana
 bergamot
 berry
 blackberry
 blueberry
 boronia
 broom genet genista
 cassie acacia farnesiana
 cassis black currant bud
 cedar
 chanel #5
 cherry
 cherry black cherry
 cherry blossom
 christmas blends
 citrus
 crabapple blossom
 currant
 emeraude
 fir
 fixer
 floral
 florida breeze
 gardenia
 grape
 hibiscus
 honey miel
 hugonia
 hyacinth jacinthe
 jasmin
 l'heure bleue
 l'origan
 leaf
 lemon
 lily
 linden blossom limeflower tilleul
 loganberry dewberry
 lotus
 meadow
 muguet lily of the valley
 mulberry
 musk
 opoponax
 oriental
 orris iris
 papaya
 paris
 passion fruit
 pine
 plum
 poppy red poppy
 powder
 raspberry
 rose
 rose red rose
 rose tea rose
 rose white rose
 sandalwood
 scandal
 strawberry
 sweet pea pois de senteur
 tabu
 tide
 tropical
 tuberose tubereuse
 tutti frutti
 violet
 wallflower giroflee
 woody
 ylang ylang cananga
natural occurrence in :
acacia farnesiana
carrot
data pagechampaca concrete @ 0.03%
sphaeranthus indicus l.


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