8,9-dehydrotheaspirone
organoleptics  properties  safety  references    FEMA Index    Home Page
 
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IUPAC name :2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
InChI :InChI=1/C13H18O2/c1-9-6-5-7-12(3,4)13(9)8-11(14)10(2)15-13/h5-7,10H,8H2,1-4H3
InChIKey :XGVYEIAYIQAWHE-UHFFFAOYAU
SMILES :CC1C(=O)CC2(O1)C(=CC=CC2(C)C)C
cas number :80722-28-7
(EINECS) number :279-534-3
fema number :4518
molar refractivity :59.59 ± 0.4 cm3
parachor :479.2 ± 6.0 cm3
index of refraction :1.516 ± 0.03
surface tension :35.0 ± 5.0 dyne/cm
density :1.04 ± 0.1 g/cm3
polarizability :23.62 ± 0.5 10-24cm3
XlogP : 1.00
molecular weight : 206.2808200
formula :C13 H18 O2
NMR Predictor :Predict
 
 
IUPAC name :(R)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
cas number :188745-87-1
molar refractivity :59.59 ± 0.4 cm3
parachor :479.2 ± 6.0 cm3
index of refraction :1.516 ± 0.03
surface tension :35.0 ± 5.0 dyne/cm
density :1.04 ± 0.1 g/cm3
polarizability :23.62 ± 0.5 10-24cm3
XlogP : 1.00
molecular weight : 206.2808200
formula :C13 H18 O2
 
 
IUPAC name :(S)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
cas number :85248-56-2
molar refractivity :59.59 ± 0.4 cm3
parachor :479.2 ± 6.0 cm3
index of refraction :1.516 ± 0.03
surface tension :35.0 ± 5.0 dyne/cm
density :1.04 ± 0.1 g/cm3
polarizability :23.62 ± 0.5 10-24cm3
XlogP : 1.00
molecular weight : 206.2808200
formula :C13 H18 O2
 
 
export tariff code :unspecified
fda reg :unspecified
organoleptics :
odor description :
woody floral
properties :
assay : 92.00 to 100.00 %   
Food Chemicals Codex Listed :No
boiling point : 302.00 to 303.00 °C. @ 760.00 mm Hg
flash point : 258.00  °F.  TCC  ( 125.56 °C. )
logP (o/w) : 2.63
safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
 
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) : 5.0000025.00000
beverages(alcoholic) : 10.0000050.00000
breakfast cereal : --
cheese : --
chewing gum : 50.00000250.00000
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : 20.00000100.00000
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : 20.00000100.00000
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
 
 
 
 2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
(EINECS) number :279-534-3
chemidplus :80722-28-7
EPA Substance Registry Services :80722-28-7
 
 
 (R)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
chemidplus :188745-87-1
EPA Substance Registry Services :188745-87-1
 
 
 (S)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
chemidplus :85248-56-2
EPA Substance Registry Services :85248-56-2
references :
 2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
NIST Chemistry WebBook :2406613257
pubchem :10545002
 (R)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
pubchem :10545002
 (S)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
pubchem :10545002
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
2,6,6,10-tetramethyl-1-oxaspiro(4.5)deca-7,9-dien-3-one
2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 amyl salicylate
isoamyl salicylate
 bergamot oil bergaptene free
beta-bisabolol
isobutyl benzyl carbinol
4-tert-butyl cyclohexane carboxaldehyde
isobutyl furyl propionate
 butyl tiglate
 carnation absolute
 carrot seed oil spain
 chamomile isobutyrate
 chrysanthemum ketone
 coriander seed absolute
 coriander seed oil
2-decalinyl acetate
 dihydro-beta-ionol
3',4'-dimethoxyacetophenone
2',4'-dimethyl acetophenone
2,4-dimethyl cyclohexyl methyl acetate
 dimethyl salicylate
2,4-dimethyl-3-cyclohexene-1-methanol
 ethyl linalool
 ethyl linalyl acetal
 freesia heptanol
 green methanoindene
2-heptanol
 heptyl formate
 herbal pyran
(E)-2-hexen-1-yl salicylate
 ho wood oil
beta-ionol
(E)-beta-ionone
alpha-ionone
beta-ionone
alpha-irone
(Z)-jasmone
 karo karounde absolute
 lavandin oil
 lavender absolute
 lavender oil france
 lavender oil greece
 linaloe wood oil mexico
laevo-linalool
 linalool oxide
(Z)-linalool oxide (furanoid)
 methyl beta-ionone
 methyl cyclogeranate
(E)-beta-methyl ionone
iso-alpha-methyl ionone
(E)-alpha-methyl ionone (50-60%)
 methyl ionone gamma supreme
 muhuhu wood oil
 myrcenyl acetate
 myrtle oil
(Z)-beta-ocimene
 orris absolute
 patchouli ethanone
 petitgrain cedrat oil
isophytol
 prenyl salicylate
 sandal octanol
 spicy carbonate
 styralyl formate
 terpinyl isobutyrate
 tropical ionone
 vetiver pentanone
 woody amylene
(odor and/or flavor) used in :
 tobacco tabac tabaco
natural occurrence in :
nicotiana tabacum l.



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