4-isopropyl-2-cyclohexenone
Suppliers  Organoleptics  properties  safety  references    FEMA Index    Home Page
 
Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here.
 
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
Molar Refractivity :41.26 ± 0.3 cm3 (est)
Parachor :349.5 ± 6.0 cm3 (est)
Index of Refraction :1.468 ± 0.02 (est)
Surface Tension :30.8 ± 3.0 dyne/cm (est)
Density :0.931 ± 0.06 g/cm3 (est)
Polarizability :16.36 ± 0.5 10-24cm3 (est)
XlogP : 2.40 (est)
Molecular Weight : 138.2068600 (IUPAC) (PT) (112)
Formula :C9 H14 O
Pherobase Floral:view
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents
EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring : 1110
Fl@vouring Number : 07.172
FDA Mainterm : ISOPROPYL-2-CYCLOHEXENONE.
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 - est. : 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 Ppoint : 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 :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.001 (μg/capita/day)
Structure Class :II
 
Recommendation for 4-isopropyl-2-cyclohexenone fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
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
NIST Chemistry WebBook :3465796804
Pubchem :669698
Other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
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
Potential Blenders :    note
isoamyl salicylateFL/FR
 anise indeneFR
3-benzyl-4-heptanoneFL/FR
dextro,laevo-isoborneolFL/FR
isobornyl acetateFL/FR
 bornyl butyrateFL/FR
beta-bourboneneFL/FR
isobutyl angelateFL/FR
(R)-gamma-cadinene 
delta-cadinene 
alpha-cadinol 
 campheneFL/FR
(+)-campheneFL/FR
dextro-camphorFL/FR
 caraway seed oilFL/FR
 carrot seed oilFL/FR
(E)-carveolFL/FR
(Z)-carveolFL/FR
laevo-carveolFL/FR
dextro-carvoneFL/FR
(Z)-carvone-5,6-oxideFL/FR
 celery ketoneFL/FR
 celery undeceneFR
 cinnamon acroleinFL/FR
(E)-cinnamyl nitrileFR
 cistus oilFL/FR
 coriander oleoresinFL/FR
 cumin acetaldehydeFL/FR
 cumin carbinolFR
 cumin oleoresinFL
 cumin seed absoluteFL/FR
 cumin seed oilFL/FR
 cuminaldehydeFL/FR
 cuminyl alcoholFL/FR
 cuminyl nitrileFR
 currant bud absolute blackFL/FR
isocyclocitralFL/FR
2-cyclohexyl cyclohexanoneCS
 dihydrocarvyl acetateFL/FR
 dill seed oilFL
 dill weed oil americaFL/FR
3-hepten-2-oneFL/FR
 herbal undecanoneFR
 hexyl cinnamate 
 immortelle flower oilFR
(Z)-jasmoneFL/FR
 karo karounde absoluteFR
 lavender flower oil lithuaniaFL/FR
 lavender oil franceFL/FR
 lilyallFR
 marine formateFR
(E)-para-menthan-2-oneFL/FR
para-methyl hydratropaldehydeFL/FR
1-methyl pyrroleFL
gamma-muurolene 
 nonisyl acetateFR
 nonisyl propionateFR
2-octanoneFL/FR
 origanum vulgare l. ssp. vulgare oil himalaya 
 parsley leaf oilFL/FR
 patchouli indeneFR
 pennyroyal oilFL/FR
 perillaldehydeFL/FR
 petitgrain bigarade oilFL/FR
 polylimoneneFL/FR
 prenyl salicylateFL/FR
 savory oil summerFL/FR
 savory oil winterFL
 spruce oil canadaFL/FR
 tansy flower oil argentinaFR
 tansy leaf oil dutch 
 tea leaf absoluteFL/FR
(±)-1,2,5,6-tetrahydrocuminic acidFL/FR
 thyme oil wild or creepingFL/FR
 tricyclodecenyl propionateFR
 woody ketoneFL/FR
Potential Uses :
 costusFL
 herbalFR
 lavenderFR
 mintFR
 pepper 
 spiceFR
 woodyFR
Natural Occurrence in :    note
 cumin S
data pageeucalyptus camaldulensis dehn. leaf oil jerusalem @ 6.90% S
data pageeucalyptus camaldulensis dehnh. leaf oil ethiopia @ 15.50% S
data pageeucalyptus deaneti maiden leaf oil ethiopia @ 17.60% S
data pageeucalyptus globulus bud oil @ 0.11% S
data pageeucalyptus globulus fruit oil @ 0.13% S
data pageeucalyptus globulus oil pakistan @ 8.60% S
data pageeucalyptus saligna smith leaf oil ethiopia @ 4.10% S
data pagelaurel leaf oil turkey @ trace% S
 lavandin  
data pagelavandin oil abrialis @ 0.05% S
data pagelavandin water (lavandula hydrida) @ 0.10% S
 lavender  
data pagelavender oil spike france @ 0.07% S
data pagemikania cordata (burm. f.) b.l. robinson var. cordata leaf oil france @ 0.10% S
 pepper  
data pageprangos uechtritzii boiss. et hausskn. fruit oil turkey @ 0.60% S


Please share your Information / Comments.

Your email Address:


Top of Page          The Good Scents Company Home
Copyright © 1980-2010 The Good Scents Company Disclaimer Privacy Policy
Html Last modified 08/03/2010