ketoisophorone
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Notes :
Blends well with ozone and woody notes.
 
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IUPAC name :2,6,6-trimethylcyclohex-2-ene-1,4-dione
InChI :InChI=1/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
InChIKey :AYJXHIDNNLJQDT-UHFFFAOYAJ
SMILES :CC1=CC(=O)CC(C1=O)(C)C
cas number :1125-21-9
(EINECS) number :214-406-2
beilstein number :2207030
fema number :3421
coe number :11200
jecfa number :1857
fl. number :07.109
molar refractivity :41.56 ± 0.3 cm3
parachor :351.3 ± 6.0 cm3
index of refraction :1.469 ± 0.02
surface tension :30.8 ± 3.0 dyne/cm
density :1.020 ± 0.06 g/cm3
polarizability :16.47 ± 0.5 10-24cm3
XlogP : 0.10
molecular weight : 152.1903800 (IUPAC)
formula :C9 H12 O2
BioActivity Analysis :48414877
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2914.69
fda reg :unspecified
Suppliers :
Apple :Oxoisophorone
Berje :ketoisophorone
Hofmen :2,6,6-Trimethylcyclohex-2-ene-1,4-dione
97%
Penta :2,6,6-trimethyl cyclohex-2-ene-1,4-dione
SAFC Global® :4-Oxoisophorone
≥98%, Kosher, FG
Odor:  musty; woody; sweet
Vigon :Ketoisophorone Pure
Odor:  FOOD-LIKE, FRUITY
organoleptics :
odor type :musty
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		musty woody sweet tea tobacco leaf
odor description:
Musty, woody, sweet, tea, citrus lemon with sI. brown nuances
Mosciano, Gerard P&F 15, No. 4, 59, (1990)
taste description:
at 40.00 ppm.  		Citrus, floral, musty, tea like with green sweet fruity nuances
Mosciano, Gerard P&F 15, No. 4, 59, (1990)
properties :
appearence :white to yellowish tan green solid or liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.91800 @ 25.00 °C.
refractive index :1.49100 @ 20.00 °C.
melting point : 23.00 to 28.00 °C. @ 760.00 mm Hg
boiling point : 92.00 to 94.00 °C. @ 11.00 mm Hg
boiling point : 222.00 °C. @ 760.00 mm Hg
flash point : 205.00  °F.  TCC  ( 96.11 °C. )
logP (o/w) : 0.76
safety :
most important hazard(s) :Xn - Harmful.
  R 22 - Harmful if swallowed.
R 38 - Irritating to skin.
R 43 - May cause sensitisation by skin contact.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :50.00 (μg/capita/day)
Structure Class :II
 
recommendation for ketoisophorone fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for ketoisophorone flavor usage levels up to :
  40.0000 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...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2811
 
WGK Germany :3
 
 
 
 
2,6,6-trimethylcyclohex-2-ene-1,4-dione
(EINECS) number :214-406-2
chemidplus :001125219
EPA Substance Registry Services :1125-21-9
references :
 
2,6,6-trimethylcyclohex-2-ene-1,4-dione
fl. number :07.109
jecfa number :1857
NIST Chemistry WebBook :3856319016
pubchem :203672
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 cetotabac
oxopholone
4-oxo-alpha-isophorone
4-oxoisophorone
6-oxoisophorone
keto-isophorone
ketoisophorone
2,6,6-trimethyl cyclohex-2-ene-1,4-dione
3,5,5-trimethyl-2-cyclohexene-1,4-dione
2,6,6-trimethylcyclohex-2-ene-1,4-dione
soluble in :
 alcohol
 water, slightly
insoluble in :
 water
potential blenders :    note
6-acetoxydihydrotheaspiraneFL/FR
2-acetyl pyridineFL/FR
 amber decatrieneFR
 ambrette seed absoluteFL/FR
alpha-amyl cinnamyl isovalerateFL/FR
 amyl phenyl acetateFL/FR
 basil oleoresin sweetFL/FR
 beeswax absoluteFL/FR
 bergamot oil bergaptene freeFL/FR
beta-bisabololFL/FR
 boronia butenalFR
 bran absoluteFR
 cassia oleoresinFL
alpha-cedrene epoxideFR
 cedrol methyl etherFR
 chamomile flower oil germanyFL/FR
 champaca absoluteFR
 champaca flower oilFR
 clary sage absoluteFL/FR
 clary sage oilFL/FR
para-cresyl isovalerateFL/FR
(-)-cubenol 
 cyclohexanone diethyl acetalFL/FR
 cyperus root oilFR
(E)-beta-damasconeFL/FR
(Z)-beta-damasconeFL/FR
beta-damasconeFL/FR
delta-damasconeFL/FR
 decanalFL/FR
 deertongue absoluteFR
N,N-diethyl octanamideFR
 dimethyl benzyl carbinyl propionateFR
2,4-dimethyl thiazoleFL
2-dodecanoneFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
3-ethyl pyridineFL/FR
2-ethyl-1-hexanolFL/FR
 fig leaf absoluteFL
 genet absoluteFL/FR
 geosminFR
 geosminFL/FR
 geranyl formateFL/FR
 guaiacyl phenyl acetateFL/FR
(-)-guaiolFR
 guaiyl acetateFL/FR
 hay absoluteFR
 heptyl butyrateFL/FR
 herbal undecanoneFR
gamma-hexalactoneFL/FR
2'-hydroxyacetophenoneFL/FR
isolongifolene ketoneFR
 mate absoluteFL/FR
para-menth-3-en-1-olFL/FR
 methyl 2-furoateFL/FR
 methyl benzoxoleFL/FR
alpha-isomethyl ionone (90% min.)FL/FR
 methyl nicotinateFL/FR
6-methyl quinolineFL/FR
 mint lactoneFL/FR
 myrrh absoluteFL/FR
 ozone propanalFR
 paprika oleoresinFL/FR
 phenethyl isobutyrateFL/FR
 phenyl acetic acidFL/FR
 propenyl guaetholFL/FR
2-propyl pyridineFL
 saffron indenoneFL/FR
 saffron resinoidFL/FR
 safranalFL/FR
 tea acetateFR
 tetrahydrolinaloolFL/FR
 tetrahydrolinalyl acetateFR
 theaspiraneFL/FR
 timber propanolFR
 tobacco butenalFR
 tobacco concreteFR
 tobacco cyclohexenoneFL/FR
 tobacco dodecaneFR
 tobacco flower absoluteFR
 tobacco leaf absoluteFR
 tobacco noneneFR
 tobacco notes 
 tonka undecanoneFR
(±)-2,4,8-trimethyl-7-nonen-2-olFL/FR
10-undecen-1-olFL/FR
 verbena absolute franceFL
 woodruff absoluteFR
 woody dioxolaneFR
 woody etherFR
potential uses :
 amber
 balsam
 cherry
 citrus
 honey miel
 molasses
 oriental
 ozone
 patchouli
 raspberry
 tea
 tobacco tabac tabaco leaf
 woody
natural occurrence in :    note
data pagechampaca concrete @ 0.05% S
 lemon balm S
 saffron  
 shrimp  
 tea  
 tobacco smoke  

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