4-isopropyl-2-cyclohexenone
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IUPAC name :4-propan-2-ylcyclohex-2-en-1-one
InChI :InChI=1/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3
InChIKey :AANMVENRNJYEMK-UHFFFAOYAJ
SMILES :CC(C)C1CCC(=O)C=C1
cas number :500-02-7
(EINECS) number :207-898-5
fema number :3939
coe number :11127
jecfa number :1110
fl. number :07.172
molar refractivity :41.26 ± 0.3 cm3
parachor :349.5 ± 6.0 cm3
index of refraction :1.468 ± 0.02
surface tension :30.8 ± 3.0 dyne/cm
density :0.931 ± 0.06 g/cm3
polarizability :16.36 ± 0.5 10-24cm3
XlogP : 2.40
molecular weight : 138.2068600
formula :C9 H14 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

organoleptics :
odor type :spicy
odor strength :medium
odor description :
at 100.00 %.  
spice cumin caraway woody herbal

properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.93000 to 0.95000 @ 25.00 °C.
pounds per gallon - calc. : 7.739 to 7.905
refractive index :1.48100 to 1.49000 @ 20.00 °C.
boiling point : 198.00 °C. @ 760.00 mm Hg
vapor pressure :0.21300 mm/Hg @ 25.00 °C.
flash point : 189.00  °F.  TCC  ( 87.22 °C. )
logP (o/w) : 1.82

safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.001 (μg/capita/day)
 
recommendation for 4-isopropyl-2-cyclohexenone usage levels up to :
 not for fragrance use.

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
 
 
 
 4-propan-2-ylcyclohex-2-en-1-one
(EINECS) number :207-898-5
chemidplus :000500027
EPA Substance Registry Services :500-02-7
dtp/nci :22060

references :
 4-propan-2-ylcyclohex-2-en-1-one
fl. number :07.172
jecfa number :1110
NIST Chemistry WebBook :3465796804
pubchem :669698

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 cryptone
dextro,laevo-kryptone
4-(1-methyl ethyl)-2-cyclohexen-1-one
4-(1-methyl ethyl)-4-isopropyl cyclohex-2-enone-2-cyclohexenone
4-propan-2-ylcyclohex-2-en-1-one
4-isopropyl cyclohex-2-en-1-one

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
isoamyl salicylate
 anise indene
3-benzyl-4-heptanone
isoborneol
isobornyl acetate
 bornyl butyrate
beta-bourbonene
isobutyl angelate
delta-cadinene
gamma-cadinene
alpha-cadinol
 camphene
(+)-camphene
dextro-camphor
 caraway seed oil
 carrot seed oil
(E)-carveol
(Z)-carveol
laevo-carveol
dextro-carvone
(Z)-carvone-5,6-oxide
 celery ketone
 celery undecene
 cinnamon acrolein
(E)-cinnamyl nitrile
 cistus oil
 coriander oleoresin
 cumin acetaldehyde
 cumin carbinol
 cumin oleoresin
 cumin seed absolute
 cumin seed oil
 cuminaldehyde
 cuminyl alcohol
 cuminyl nitrile
 currant bud absolute black
isocyclocitral
2-cyclohexyl cyclohexanone
 dihydrocarvyl acetate
 dill seed oil
 dill weed oil
3-hepten-2-one
 herbal undecanone
 hexyl cinnamate
 immortelle flower oil
(Z)-jasmone
 karo karounde absolute
 lavender flower oil lithuania
 lavender oil france
 lilyall
 marine formate
(E)-para-menthan-2-one
 methyl hexyl ketone
para-methyl hydratropaldehyde
1-methyl pyrrole
gamma-muurolene
 nonisyl acetate
 nonisyl propionate
 origanum vulgare l. ssp. vulgare oil himalaya
 parsley leaf oil
 patchouli indene
 pennyroyal oil
 perillaldehyde
 petitgrain bigarade oil
 polylimonene
 prenyl salicylate
 savory oil summer
 savory oil winter
 spruce oil
 tansy leaf oil dutch
 tansy oil argentina
 tea leaf absolute
(±)-1,2,5,6-tetrahydrocuminic acid
 thyme oil wild or creeping
 tricyclodecenyl propionate
 woody ketone

(odor and/or flavor) used in :
 costus
 herbal
 lavender
 mint
 pepper
 spice
 woody

natural occurrence in :
cumin
data pageeucalyptus camaldulensis dehn. leaf oil jerusalem @ 6.90%
data pageeucalyptus camaldulensis dehnh. leaf oil ethiopia @ 15.50%
data pageeucalyptus deaneti maiden leaf oil ethiopia @ 17.60%
data pageeucalyptus globulus bud oil @ 0.11%
data pageeucalyptus globulus fruit oil @ 0.13%
data pageeucalyptus globulus oil pakistan @ 8.60%
data pageeucalyptus saligna smith leaf oil ethiopia @ 4.10%
data pagelaurel leaf oil turkey @ trace%
lavandin
data pagelavandin oil abrialis @ 0.05%
data pagelavandin water (lavandula hydrida) @ 0.10%
lavender
data pagelavender oil spike france @ 0.07%
data pagemikania cordata (burm. f.) b.l. robinson var. cordata leaf oil france @ 0.10%
pepper
data pageprangos uechtritzii boiss. et hausskn. fruit oil turkey @ 0.60%



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