tropical ionone
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Notes :
Blends well with citrus, woody and oriental notes.
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :1-(2,6,6-trimethyl-1-cyclohex-2-enyl)hepta-1,6-dien-3-one
InChI :InChI=1/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3
InChIKey :FXCYGAGBPZQRJE-UHFFFAOYAY
SMILES :CC1=CCCC(C1C=CC(=O)CCC=C)(C)C
cas number :79-78-7
(EINECS) number :201-225-9
beilstein number :3133731
fema number :2033
coe number :2040
jecfa number :401
fl. number :07.061
molar refractivity :75.33 ± 0.3 cm3
parachor :601.4 ± 6.0 cm3
index of refraction :1.513 ± 0.02
surface tension :33.3 ± 3.0 dyne/cm
density :0.928 ± 0.06 g/cm3
polarizability :29.86 ± 0.5 10-24cm3
XlogP : 3.80
XlogP3-AA : 4.00
molecular weight : 232.3611600 (IUPAC)
formula :C16 H24 O
NMR Predictor :Predict
 

 
IUPAC name :(1E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)hepta-1,6-dien-3-one
InChI :InChI=1/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+
InChIKey :FXCYGAGBPZQRJE-ZHACJKMWBO
SMILES :CC1=CCCC(C1\C=C\C(=O)CCC=C)(C)C
cas number :79-78-7  (E)
molar refractivity :75.33 ± 0.3 cm3
parachor :601.4 ± 6.0 cm3
index of refraction :1.513 ± 0.02
surface tension :33.3 ± 3.0 dyne/cm
density :0.928 ± 0.06 g/cm3
polarizability :29.86 ± 0.5 10-24cm3
XlogP : 3.80
XlogP3-AA : 4.00
molecular weight : 232.3611600 (IUPAC)
formula :C16 H24 O
NMR Predictor :Predict
 

 
export tariff code :2914.23.0000
fda reg :172.515

Suppliers :
Berje :Allyl Ionone
Givaudan :Cetone V
Odor:  Fruity, Floral-Green, Woody, Powerful
IFF :Hexalon
≥90% (sum of isomers)
Odor:  An ionone product having an exceptional rich pineapple quality with natural, oily/waxy undertones.
John D. Walsh :Hexalon
Penta :allyl alpha-ionone
Sigma-Aldrich-SAFC :Allyl-a-ionone
≥65%, Kosher
Odor:  woody; fruity; spicy; floral; meaty
Vigon :Cetone V
Odor:  FRUITY, WOODY, POWERFUL

organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :¹
at 10.00 % in dipropylene glycol.  
green floral woody orris tropical weedy waxy leather
odor sample from :International Flavors & Fragrances Inc.
substantivity :84  Hour(s)

properties :
appearence :colorless to yellow clear liquid
assay : 88.00 to 100.00 %   
additional assay information :allyl alcohol <=0.10%; min 95% sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.92600 to 0.93400 @ 25.00 °C.
pounds per gallon - calc. : 7.705 to 7.772
specific gravity :0.92700 to 0.93500 @ 20.00 °C.
pounds per gallon - calc. : 7.723 to 7.789
refractive index :1.50200 to 1.50900 @ 20.00 °C.
boiling point : 102.00 to 104.00 °C. @ 0.15 mm Hg
boiling point : 264.00 to 265.00 °C. @ 760.00 mm Hg
vapor pressure :0.13300 mm/Hg @ 20.00 °C.
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 5.14

safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
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) :
  Not determined
Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 11, Pg. 493, 1973.

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :30.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :25.00 (μg/capita/day)
Structure Class :I
 
IFRA purity specification :< 0.1% free allyl alcohol
recommendation for tropical ionone usage levels up to :
  10.0000 % in the fragrance concentrate.
recommendation for tropical ionone usage levels up to :
  4.0000 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 : Allyl esters )
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 1-(2,6,6-trimethyl-1-cyclohex-2-enyl)hepta-1,6-dien-3-one
(EINECS) number :201-225-9
RTECS :MI5550000 for 79-78-7
chemidplus :000079787
EPA Substance Registry Services :79-78-7
 (1E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)hepta-1,6-dien-3-one

references :
 1-(2,6,6-trimethyl-1-cyclohex-2-enyl)hepta-1,6-dien-3-one
fl. number :07.061
jecfa number :401
NIST Chemistry WebBook :079787
pubchem :29225566
 (1E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)hepta-1,6-dien-3-one
pubchem :149586

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1984)¹
CosIng :cosmetic data
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 allyl a-ionone
 allyl alpha-ionone
 allyl cyclocitrylidene acetone
alpha-allyl ionone
 butenyl alpha-cyclocitrylidene methyl ketone
 cetone V
alpha-cyclocitrylidene methyl butenyl ketone
 hexalon
1-(2,6,6-trimethyl-1-cyclohex-2-enyl)hepta-1,6-dien-3-one
1-(2,6,6-trimethyl-2-cyclohexene-1-yl)-1,6-heptadien-3-one
1-(2,6,6-trimethyl-2-cyclohexenyl) hepta-1,6-dien-3-one

soluble in :
 alcohol
 water, 14 mg/L @ 20C

insoluble in :
 water

stability :
 acid cleaner
 antiperspirant
 deo stick
 detergent perborate
 fabric softener
 hard surface cleaner
 liquid detergent
 shampoo
 soap

(odor and/or flavor) blends with :
1-acetyl cyclohexyl acetate
 allyl heptanoate
isoamyl isobutyrate
para-anisyl formate
 benzaldehyde / methyl anthranilate schiff's base
 bergamot oil bergaptene free
 berry hexanoate
 bois de rose oil
 buchu mercaptan
isobutyl anthranilate
4-tert-butyl cyclohexane carboxaldehyde
isobutyl furyl propionate
2-butyl thiophene
 cassis pentanone
 chamomile isobutyrate
 chamomile propionate
 cinnamyl formate
 citronellyl acetate
 citronellyl butyrate
 citronellyl hexanoate
 citronellyl isobutyrate
 citronellyl propionate
(E)-citronellyl tiglate
 coranol
 cubeb oil
2-cyclohexyl cyclohexanone
(E)-beta-damascone
(Z)-beta-damascone
beta-damascone
2-decalinyl acetate
 decyl butyrate
 dihydrojasmone
 dihydrolinalool
2',4'-dimethyl acetophenone
2,4-dimethyl cyclohexyl methyl acetate
 dimethyl ionone
S-(2,5-dimethyl-3-furyl) ethane thioate
3,6-dimethyl-3-octanol
 ethyl (E,Z)-2,4-decadienoate
 ethyl (E)-2-decenoate
 ethyl (E)-4-decenoate
 ethyl 2-furoate
 ethyl levulinate
 ethyl linalool
 ethyl linalyl acetal
 ethyl linalyl acetate
 ethyl linalyl ether
4-ethyl octanoic acid
 eugenyl formate
 freesia heptanol
(E)-geranyl acetone
 geranyl hexanoate
 geranyl methyl tiglate
 heptanal dimethyl acetal
 heptyl isobutyrate
3-hexanone
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isovalerate
(Z)-3-hexen-1-yl propionate
 ho leaf oil
 ho wood oil
(E)-beta-ionone
alpha-ionone
beta-ionone
 ionones
alpha-irone
 jasmin absolute
 lavender absolute
 linaloe wood oil mexico
 linalool
dextro-linalool
laevo-linalool
 linalool oxide
(Z)-linalool oxide (furanoid)
 linalyl anthranilate
 maltyl isobutyrate
 methyl (Z)-3-hexenoate
 methyl 2-(methyl thio) butyrate
 methyl 2,4-decadienoate
 methyl 4-phenyl butyrate
 methyl alpha-ionone
 methyl cedryl ketone
 methyl decanoate
(E)-beta-methyl ionone
iso-alpha-methyl ionone
(E)-alpha-methyl ionone (50-60%)
alpha-isomethyl ionone (90% min.)
 methyl ionone gamma supreme
 methyl ionones
 methyl ionyl acetate
 methyl isobutyrate
 methyl thiomethyl butyrate
(E)-7-methyl-3-octen-2-one
 myrcenyl acetate
3-nonanon-1-yl acetate
(Z)-6-nonen-1-al
(E)-2-nonen-1-yl acetate
 octyl phenyl acetate
 orris absolute
 orris root concrete
 passiflora acetate
 petitgrain cedrat oil
 phenethyl acetate
1-phenethyl mercaptan
1-phenyl propyl butyrate
2-phenyl propyl isobutyrate
4-phenyl-3-buten-2-ol
2-phenyl-4-pentenal
isopropyl benzoate
 propyl isobutyrate
 rose undecene
 sandal octanol
 sandal pentanol
 styralyl formate
 terpinyl valerate
 tetrahydroionyl acetate
 tetrahydrolinalool
4-(para-tolyl)-2-butanone
 vetiver pentanone
 viridiflorol

(odor and/or flavor) used in :
 aldehydic
 cherry
 christmas blends
 floral
 lavender
 mango
 oriental
 pineapple
 raspberry
 strawberry
 topnotes
 tutti frutti
 vanilla
 waxy
 woody

natural occurrence in :
not found in nature



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