tobacco cyclohexenone
Suppliers  organoleptics  properties  safety  references    FEMA Index    Home Page
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :4-(2-butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one
InChI :InChI=1/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3
InChIKey :CBQXHTWJSZXYSK-UHFFFAOYAS
SMILES :CC=CC=C1C(=CC(=O)CC1(C)C)C
cas number :13215-88-8
(EINECS) number :236-187-2
fema number :4663
fl. number :07.173
molar refractivity :61.63 ± 0.3 cm3
parachor :477.9 ± 6.0 cm3
index of refraction :1.539 ± 0.02
surface tension :35.0 ± 3.0 dyne/cm
density :0.968 ± 0.06 g/cm3
polarizability :24.43 ± 0.5 10-24cm3
XlogP : 3.20
XlogP3-AA : 2.60
molecular weight : 190.2814200 (IUPAC)
formula :C13 H18 O
NMR Predictor :Predict
 
 
IUPAC name :(4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
InChI :InChI=1/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5-,12-7-
InChIKey :CBQXHTWJSZXYSK-VZVVJSHIBZ
SMILES :C\C=C/C=C\1/C(=CC(=O)CC1(C)C)C
cas number :5298-13-5
(EINECS) number :226-145-1
molar refractivity :61.63 ± 0.3 cm3
parachor :477.9 ± 6.0 cm3
index of refraction :1.539 ± 0.02
surface tension :35.0 ± 3.0 dyne/cm
density :0.968 ± 0.06 g/cm3
polarizability :24.43 ± 0.5 10-24cm3
XlogP : 3.20
XlogP3-AA : 2.60
molecular weight : 190.2814200 (IUPAC)
formula :C13 H18 O
NMR Predictor :Predict
 
 
IUPAC name :(4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
InChI :InChI=1/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7-
InChIKey :CBQXHTWJSZXYSK-DFTQQVSXBM
SMILES :C\C=C\C=C1C(=CC(=O)CC1(C)C)C
cas number :5164-78-3
(EINECS) number :225-943-7
molar refractivity :61.63 ± 0.3 cm3
parachor :477.9 ± 6.0 cm3
index of refraction :1.539 ± 0.02
surface tension :35.0 ± 3.0 dyne/cm
density :0.968 ± 0.06 g/cm3
polarizability :24.43 ± 0.5 10-24cm3
XlogP : 3.20
XlogP3-AA : 2.60
molecular weight : 190.2814200 (IUPAC)
formula :C13 H18 O
NMR Predictor :Predict
 
 
IUPAC name :(4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
InChI :InChI=1/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7+
InChIKey :CBQXHTWJSZXYSK-DVIJZSFDBP
SMILES :C\C=C\C=C\1/C(=CC(=O)CC1(C)C)C
cas number :5492-79-5
(EINECS) number :226-825-8
molar refractivity :61.63 ± 0.3 cm3
parachor :477.9 ± 6.0 cm3
index of refraction :1.539 ± 0.02
surface tension :35.0 ± 3.0 dyne/cm
density :0.968 ± 0.06 g/cm3
polarizability :24.43 ± 0.5 10-24cm3
XlogP : 3.20
XlogP3-AA : 2.60
molecular weight : 190.2814200 (IUPAC)
formula :C13 H18 O
NMR Predictor :Predict
 
 
IUPAC name :(4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
InChI :InChI=1/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5-,12-7+
InChIKey :CBQXHTWJSZXYSK-UNKATYBDBD
SMILES :C\C=C/C=C/1\C(=CC(=O)CC1(C)C)C
cas number :5164-79-4
(EINECS) number :225-944-2
molar refractivity :61.63 ± 0.3 cm3
parachor :477.9 ± 6.0 cm3
index of refraction :1.539 ± 0.02
surface tension :35.0 ± 3.0 dyne/cm
density :0.968 ± 0.06 g/cm3
polarizability :24.43 ± 0.5 10-24cm3
XlogP : 3.20
XlogP3-AA : 2.60
molecular weight : 190.2814200 (IUPAC)
formula :C13 H18 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Symrise :Tabanon Coeur
Symrise :Tabanon
Vigon :Tabanon
Odor:  SWEET, TOBACCO
organoleptics :
odor strength :medium
odor description :
at 100.00 %.  		sweet tobacco
properties :
appearence :pale yellow to yellow clear liquid
assay : 50.00 to  65.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.98500 to 1.00500 @ 25.00 °C.
pounds per gallon - calc. : 8.196 to 8.363
refractive index :1.53600 to 1.55600 @ 20.00 °C.
boiling point : 288.00 to 289.00 °C. @ 760.00 mm Hg
vapor density :6.6 ( Air = 1 )
flash point :> 200.00  °F.  TCC  ( > 93.33 °C. )
logP (o/w) : 3.38
shelf life : 24.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
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) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for tobacco cyclohexenone usage levels up to :
  2.0000 % in the fragrance concentrate.
 
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 24
 average usual ppmaverage maximum ppm
baked goods : --
beverages(nonalcoholic) : 1.000005.00000
beverages(alcoholic) : --
breakfast cereal : --
cheese : --
chewing gum : --
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : --
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : 1.000005.00000
jams / jellies : --
meat products : --
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : --
soups : --
sugar substitutes : --
sweet sauces : --
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
 
WGK Germany :2
 
 
 
 4-(2-butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one
(EINECS) number :236-187-2
chemidplus :013215888
EPA Substance Registry Services :13215-88-8
 
 
 (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
(EINECS) number :226-145-1
chemidplus :005298135
EPA Substance Registry Services :5298-13-5
 
 
 (4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
(EINECS) number :225-943-7
chemidplus :005164783
EPA Substance Registry Services :5164-78-3
 
 
 (4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
(EINECS) number :226-825-8
chemidplus :005492795
EPA Substance Registry Services :5492-79-5
 
 
 (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
(EINECS) number :225-944-2
chemidplus :005164794
EPA Substance Registry Services :5164-79-4
references :
 4-(2-butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one
fl. number :07.173
NIST Chemistry WebBook :13215888
pubchem :691530
 (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
pubchem :688320
 (4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
pubchem :684867
 (4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
pubchem :688330
 (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
pubchem :684868
other :
synonyms :
4-but-2-enylidene-3,5,5-trimethyl cyclohex-2-enone
 butenylidene trimethyl cyclohexenone
(4E)-4-((2E/Z)-butenylidene)-3,5,5-trimethyl cyclohex-2-en-1-one
4-(2-butenylidene)-3,5,5-trimethyl cyclohex-2-en-1-one
4-(butenylidene)-3,5,5-trimethyl-2-cyclohexen-1-one
(4E)-4-((2E/Z)-butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one
4-(2-butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one
 megastigma-4,6,8-trien-3-one
 megastigmatrienone
 tabanone
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 allspice oil
 allyl amyl glycolate
 amber carbinol
 ambroxan
alpha-amyl cinnamaldehyde
isoamyl phenyl acetate
isoamyl salicylate
 amyris wood oil
 angelica root oil
 animal carbolactone
para-anisaldehyde
 anise seed oil
para-anisyl alcohol
 beeswax absolute
 benzoin resinoid
 benzyl acetate
 benzyl alcohol
 benzyl benzoate
 benzyl cinnamate
 benzyl isoeugenol
 benzyl propionate
 benzyl salicylate
 bergamot oil
 bois de rose oil
isobornyl acetate
laevo-bornyl acetate
isobutyl cinnamate
isobutyl quinoline
isobutyl salicylate
 caramel furanone
 caraway seed oil
 carnation absolute
 carrot seed oil
 cassia bark oil
 cedarwood oils
 chocolate pyrazine
 cinnamyl alcohol
 cistus oil
 citronellol
 clary sage oil
 clove bud oil
 clover nitrile
 coriander seed oil
 costus valerolactone
 coumarin
 cuminaldehyde
 cyclamen aldehyde
 cyclohexyl ethyl alcohol
gamma-decalactone
 decanol
 decyl acetate
 dihydrojasmone
 dimethyl anthranilate
 dimethyl benzyl carbinol
 dimethyl benzyl carbinyl acetate
 dimethyl benzyl carbinyl butyrate
 dodecanal
 dodecanol
 ethyl cinnamate
4-ethyl guaiacol
 ethyl laurate
 ethyl maltol
 ethyl phenyl acetate
 ethyl vanillin
 eugenol
isoeugenyl acetate
 fir balsam absolute
 floral pyranol
 frankincense oil
 guaiacwood oil
 gurjun balsam oil
 hay absolute
 heliotropin
 heliotropyl diethyl acetal
gamma-heptalactone
gamma-hexalactone
(Z)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl benzoate
(Z)-3-hexen-1-yl salicylate
(Z)-3-hexen-1-yl tiglate
alpha-hexyl cinnamaldehyde
 ho leaf oil
 hyacinth ether
 hydroxycitronellal
 immortelle absolute
 ionones
 labdanum resinoid
 lavender absolute
 leerall
 linalool
laevo-linalool
 linalool oxide
 linalyl acetate
 longifolene
 maltol
 methyl acetophenone
 methyl cedryl ketone
alpha-methyl cinnamaldehyde
 methyl cinnamate
 methyl dihydrojasmonate
 methyl ionones
 methyl isoeugenol
 methyl phenyl acetate
 methyl undecylenate
 muguet carboxaldehyde
 musks
 myrrh oil
beta-naphthyl ethyl ether
 nerol
gamma-nonalactone
 nutmeg oil
 oakmoss absolute
 ocean propanal
 orange oil
 orris pyridine
 patchouli ethanone
 patchouli oil
 peony alcohol
 pepper oil black
 phenethyl acetate
 phenethyl alcohol
 phenethyl isobutyrate
 phenethyl phenyl acetate
 phenethyl salicylate
 phenyl acetaldehyde dimethyl acetal
3-phenyl propyl alcohol
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
 rhodinol
 rose butanoate
 rose oxides
 santall
 strawberry furanone
alpha-terpineol
 tetrahydrolinalool
 tonka bean absolute
gamma-undecalactone
10-undecen-1-al
 vanilla absolute
 vanillyl acetate
 verymoss
 vetiver oil
 violet leaf absolute
 violet methyl carbonate
 woody acetate
 woody amylene
 ylang ylang oil
(odor and/or flavor) used in :
 acorn
 amber
 animal
 azalea
 balsam
 bayberry
 bean locust bean
 beeswax cire d'abeille
 birch tar
 boxwoodberry
 broom genet genista
 cade
 cappuccino
 capsicum
 cassia
 castoreum
 cedar forest
 cedarleaf
 chestnut blossom
 chocolate cacao
 clove blossom
 coconut
 coffee
 coronilla
 dahlia
 daisy
 daphne
 deertongue
 fantasy blends
 fenugreek
 fern fougere
 fig
 fir balsam
 flouve
 flouve blossom
 forest
 ginger white ginger
 grass sweet grass
 guaiacwood
 habuba
 hay new mown hay foin coupe
 heather
 hollyberry
 hugonia
 immortelle helichrysum everlasting
 incense
 labdanum
 leaf autumn leaf
 leather
 lovage
 mate
 meadow
 moss
 musk
 oakwood
 oriental
 patchouli
 pepper chili pepper
 powder
 rose moss rose
 rose tea rose
 spice
 straw
 tobacco tabac tabaco
 tonka
 vanilla
 woodruff asperula
 woody
natural occurrence in :
not found in nature



information only - not sold by The Good Scents Company.


Please share your Information / Comments.

Your email Address:


Top of Page          The Good Scents Company Home
Copyright © 1980-2009 The Good Scents Company Disclaimer Privacy Policy
Html Last modified 10/07/2009