(E)-beta-ionone
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Notes :
Blends well with damascones.
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :(E)-4-[(5R)-5,6,6-trimethyl-1-cyclohexenyl]but-3-en-2-one
InChI :InChI=1/C13H20O/c1-10-6-5-7-12(13(10,3)4)9-8-11(2)14/h7-10H,5-6H2,1-4H3/b9-8+/t10-/m1/s1
InChIKey :LGNGQZVFJGUASS-AAXQSMANBM
SMILES :C[C@@H]1CCC=C(C1(C)C)\C=C\C(=O)C
cas number :79-77-6
(EINECS) number :201-224-3
beilstein number :1909544
fema number :2595
coe number :142
jecfa number :389
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 : 4.00
molecular weight : 192.2973000
formula :C13 H20 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
BASF :beta-ionone R
≥ 97%
Odor:  Woody, dry, floral, fruity
Moellhausen :beta-ionone
95% min. nature identical kosher
Odor:  floreal, woody, in dilution violet, orris note
Flavor:  woody, berries, green

organoleptics :
odor type :floral
odor strength :medium
odor description :
at 10.00 % in dipropylene glycol.  
dry powdery floral woody orris
odor sample from :BASF Corporation

properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
boiling point : 266.00 to 269.00 °C. @ 760.00 mm Hg
vapor pressure :0.00300 mm/Hg @ 25.00 °C.
flash point : 233.00  °F.  TCC  ( 111.67 °C. )
logP (o/w) : 3.75

safety :
most important hazard(s) :Xi N - Irritant, Dangerous for the environment.
  R 36 - Irritating to eyes.
R 43 - May cause sensitisation by skin contact.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
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 36/37 - Wear suitable protective clothing and gloves.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
IFRA other specification :<= 2% Pseudoionone
recommendation for (E)-beta-ionone usage levels up to :
  10.0000 % in the fragrance concentrate.
recommendation for (E)-beta-ionone usage levels up to :
  100.0000 ppm in the flavor.

safety references :
EPI System :view
IFRA :IFRA - ( Found under : Pseudoionone (2,6-Dimethylundeca-2,6,8-trien-10-one) )
Chemical Carcinogenesis Research Information System :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3082
 
WGK Germany :2
 
 
 
 (E)-4-[(5R)-5,6,6-trimethyl-1-cyclohexenyl]but-3-en-2-one
(EINECS) number :201-224-3
RTECS :EN0500000 for 79-77-6
chemidplus :000079776
EPA Substance Registry Services :79-77-6

references :
 (E)-4-[(5R)-5,6,6-trimethyl-1-cyclohexenyl]but-3-en-2-one
jecfa number :389
pubchem :149585

Cosmetics :
Cosmetic uses : astringents
perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
trans-beta-ionone
(3E)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
(E)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
trans-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
trans-4-trimethyl-1-cyclohexenyl-3-buten-2-one
(E)-4-[(5R)-5,6,6-trimethyl-1-cyclohexenyl]but-3-en-2-one

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 acetaldehyde methyl hexyl acetal
 acetoin butyrate
 acetyl methyl anthranilate
 allyl amyl glycolate
 allyl benzoate
 allyl tiglate
 ambrette seed absolute
delta6-isoambrettolide
isoamyl 2-methyl butyrate
isoamyl benzoate
alpha-amyl cinnamaldehyde
isoamyl salicylate
 amyris wood oil
 animal carbolactone
para-anisyl acetate
para-anisyl alcohol
para-anisyl propanal
 artemisyl ketone
 bay leaf oil
 beeswax absolute
 benzyl acetate
 benzyl butyrate
 benzyl propionate
3-benzyl-4-heptanone
 benzylidene acetone
 berry hexanoate
 berry pentadienoate
 bisabolene
 blackberry thiophenone
 bois de rose oil
 bornyl valerate
 buchu mercaptan
 butyl anthranilate
isobutyl anthranilate
isobutyl butyrate
isobutyl cinnamate
 butyl hexanoate
isobutyl isovalerate
 butyl valerate
isobutyl-3-(methyl thio) butyrate
 campholene acetate
alpha-campholenic alcohol
 caraway seed oil
 carrot seed oil
 cinnamyl alcohol
 citronella oils
 citronellol
 clary sage oil
 conifer acetate
 coriander seed oil
 costus valerolactone
para-cresyl caprylate
ortho-cresyl isobutyrate
 currant bud absolute black
 cyclamen aldehyde
 cyclohexyl ethyl acetate
 cyclohexyl ethyl alcohol
beta-damascenone
alpha-damascone
beta-damascone
 davana oil
gamma-decalactone
9-decen-1-ol
 dihydro-alpha-ionone
 dihydrojasmone
isodihydrolavandulal
 dimethyl anthranilate
 dimethyl benzyl carbinyl acetate
 dimethyl benzyl carbinyl butyrate
 dimethyl benzyl carbinyl isobutyrate
 dodecanal
 ethyl 2-hydroxy-3-methyl valerate
 ethyl 2-methyl-2-pentenoate
 ethyl 3-oxohexanoate
2-ethyl butyric acid
 ethyl cinnamate
 ethyl levulinate
 ethyl maltol
 ethyl methyl-para-tolyl glycidate
 ethyl ortho-anisate
 ethyl phenyl acetate
 ethyl valerate
isoeugenyl acetate
 filbert hexenone
 fir balsam absolute
 floral pyranol
 fruity ketal
 furfuryl isovalerate
(E)-furfurylidene phenyl acetaldehyde
 gardenia oxide
 geraniol
 geranyl butyrate
 geranyl isovalerate
 green acetate
 gurjun balsam oil
 heliotropyl acetate
 heliotropyl acetone
 heliotropyl isobutyrate
 herbal undecanone
(Z)-3-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl benzoate
(Z)-3-hexen-1-yl salicylate
alpha-hexyl cinnamaldehyde
 hexyl isobutyrate
 hexyl isovalerate
 hexyl octanoate
 hyacinth ether
 hydroxycitronellal
beta-ionone epoxide
beta-ionyl acetate
 juniper berry oleoresin
 leaf acetal
 leather propionate
 leerall
 linalool
laevo-linalool
 linalool oxide
 maltyl isobutyrate
 maltyl propionate
 mango thiol
 melon nonenoate
dextro,laevo-menthyl acetate
 methyl (E)-cinnamate
 methyl 2-methyl valerate
 methyl beta-ionol
 methyl cedryl ketone
 methyl cinnamate
 methyl dihydrojasmonate
 methyl furfuryl disulfide
 methyl heptanoate
 methyl ionones
 methyl isoeugenol
 methyl propionate
2-methyl-2-pentenoic acid
2-methyl-3-pentenoic acid
 muguet carboxaldehyde
 muguet octadienol
 nerol
 nerolidol
 nerolin fragarol
 neryl isobutyrate
 nonanal
 nonanol
(E)-5-nonen-2-one
3-nonen-2-one
 ocean propanal
(E)-2-octen-1-yl butyrate
3-octen-2-one
(E)-2-octen-4-ol
 octyl propionate
 orris absolute
 orris root resinoid
 osmanthus absolute
 patchouli ethanone
 patchouli oil
 peony alcohol
 phenethyl acetate
 phenethyl alcohol
 phenethyl anthranilate
 phenethyl butyrate
2-phenethyl isothiocyanate
 phenethyl phenyl acetate
 phenethyl pivalate
 phenyl acetaldehyde dimethyl acetal
3-phenyl propionaldehyde
3-phenyl propyl alcohol
3-phenyl propyl isovalerate
 phenyl propyl valerate
isopropenyl acetate
 propyl acetate
 propyl formate
 propyl heptanoate
isopropyl hexanoate
 propyl isobutyrate
 prune glycidate
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
 rhodinol
 rose butanoate
 rose carboxylate
 santall
 strawberry furanone
 strawberry glycidate 1
 strawberry glycidate 2
 styralyl acetate
 styralyl butyrate
alpha-terpineol
 tetrahydroionyl acetate
 tetrahydrolinalool
 thiogeraniol
 tobacco dodecane
4-(para-tolyl)-2-butanone
 tonka bean absolute
 tropical trithiane
gamma-undecalactone
10-undecen-1-al
 vanilla absolute
 vanilla carboxylate
 verymoss
 violet leaf absolute
 violet methyl carbonate
 watermelon ketone
 woody acetate
 woody amylene

(odor and/or flavor) used in :
 amber
 cherry
 floral
 grape
 muguet lily of the valley
 orris iris
 pineapple
 plum
 powder
 raspberry
 violet
 woody

natural occurrence in :
almond roasted almond
brandy grape brandy
data pagecerastium candidissimum corr. oil greece @ 11.10%
data pagechampaca concrete @ 0.20%
data pagecistus oil @ 0.2%
data pagefleabane oil @ trace%
grape
data pagemalpighia glabra l. fruit oil @ 0.80%
data pagemangrove bark red oil cuba @ 0.10%
orange juice
papaya
peach
raspberry
spearmint
data pagestar fruit oil cuba @ 0.20%
tea
data pagethevetia peruviana (pers.) k. schum. flower oil brazil @ 17.20%
tobacco
data pagevassoura oil @ 0.07%



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