(E+Z)-4,8-dimethyl-3,7-nonadien-2-one
 
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IUPAC name :(3E)-4,8-dimethylnona-3,7-dien-2-one
InChI :InChI=1/C11H18O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8H,5,7H2,1-4H3/b10-8+
InChIKey :QAFYGHBGWCPRCI-CSKARUKUBI
SMILES :CC(=CCC/C(=C/C(=O)C)/C)C
cas number :817-88-9
fema number :3969
jecfa number :1137
molar refractivity :52.84 ± 0.3 cm3
parachor :441.6 ± 4.0 cm3
index of refraction :1.456 ± 0.02
surface tension :26.8 ± 3.0 dyne/cm
density :0.856 ± 0.06 g/cm3
polarizability :20.94 ± 0.5 10-24cm3
xlogp : 2.80
molecular weight : 166.2600200
formula :C11 H18 O
 
 
export tariff code :unspecified
fda reg :unspecified
 

organoleptics :
odor type :floral
odor strength :medium
odor description :
at 100.00 %.  
floral fruity

properties :
appearence :colorless to pale yellow clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86900 to 0.87500 @ 25.00 °C.
pounds per gallon - calc. : 7.231 to 7.281
refractive index :1.47300 to 1.47700 @ 20.00 °C.
boiling point : 200.00 to 201.00 °C. @ 760.00 mm Hg
logp : 3.22

safety :
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
flash point ( Deg. F. ) : 216.00  °F.  TCC  ( 102.22 °C. )
recommendation for (E+Z)-4,8-dimethyl-3,7-nonadien-2-one usage levels up to :
  5.0000 % 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).
publication number : 20.
 average usual ppmaverage maximum ppm
baked goods : 50.00000300.00000
beverages(nonalcoholic) : 1.0000010.00000
beverages(alcoholic) : 5.0000040.00000
breakfast cereal : 1.0000010.00000
cheese : --
chewing gum : 50.00000250.00000
condiments / relishes : --
confectionery froastings : 5.0000040.00000
egg products : 5.0000040.00000
fats / oils : 3.00000150.00000
fish products : 5.0000040.00000
frozen dairy : 10.0000060.00000
fruit ices : 10.0000060.00000
gelatins / puddings : 10.0000060.00000
granulated sugar : --
gravies : 5.0000030.00000
hard candy : 30.00000150.00000
imitation dairy : --
instant coffee / tea : 2.0000010.00000
jams / jellies : 20.0000080.00000
meat products : --
milk products : 5.0000050.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 5.0000030.00000
snack foods : 5.0000030.00000
soft candy : 30.00000150.00000
soups : 1.0000010.00000
sugar substitutes : --
sweet sauces : --

safety references :
EPI System :view
 
 
 (3E)-4,8-dimethylnona-3,7-dien-2-one
chemidplus :817-88-9
EPA Substance Registry Services :817-88-9
NLM Chemical Carcinogenesis Research Information System :817-88-9
NLM Developmental and Reproductive Toxicity :817-88-9
NLM Env. Mutagen Info. Center :817-88-9
NLM GENetic TOXicology :817-88-9

references :
 (3E)-4,8-dimethylnona-3,7-dien-2-one
jecfa number :1137
pubchem :43183054

other :
synonyms :
 citrinone
(E+Z)-4,8-dimethyl nona-3,7-dien-2-one
(E+Z)-4,8-dimethyl-3,7-nonadien-2-one

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 acetal 318
1-acetyl cyclohexyl acetate
isoamyl 3-(2-furan) propionate
 amyl angelate
isoamyl angelate
alpha-amyl cinnamaldehyde
para-anisyl formate
 benzaldehyde / methyl anthranilate schiff's base
 benzyl acetate
 benzyl acetoacetate
 benzyl cinnamate
 benzyl formate
 berry hexanoate
isobutyl anthranilate
isobutyl furyl propionate
2-butyl thiophene
 butyl undecylenate
 chamomile isobutyrate
 chamomile propionate
 chamomile valerate
 cinnamyl formate
 citronellyl butyrate
 citronellyl hexanoate
 citronellyl isobutyrate
 citronellyl propionate
(E)-citronellyl tiglate
 clary propyl acetate
(E)-beta-damascone
(Z)-beta-damascone
beta-damascone
2-decalinyl acetate
2,4-difurfuryl furan
 dihydrojasmone
 dimethyl benzyl carbinyl acetate
S-(2,5-dimethyl-3-furyl) ethane thioate
 eriocephalus punctulatus oil
 ethyl 2-furoate
 ethyl levulinate
4-ethyl octanoic acid
 geraniol
2-heptanol
 heptyl isobutyrate
(Z)-3-hexen-1-yl isovalerate
 hexoxyacetaldehyde dimethyl acetal
2-hexyl-4-acetoxytetrahydrofuran
 menthadienyl formate
3-mercaptohexyl acetate
 methoxymelonal
 methyl (Z)-3-hexenoate
 methyl 4-phenyl butyrate
 methyl alpha-ionone
 methyl benzyl acetate (mixed ortho-,meta-,para-)
 methyl cyclogeranate
 methyl decanoate
alpha-isomethyl ionone (90% min.)
 methyl ionyl acetate
 methyl isobutyrate
(E)-7-methyl-3-octen-2-one
3-nonanon-1-yl acetate
 orris root concrete
 petitgrain lemon oil
 phenethyl isobutyrate
 phenethyl isovalerate
1-phenyl propyl butyrate
2-phenyl propyl isobutyrate
4-phenyl-3-buten-2-ol
2-phenyl-4-pentenal
isopropyl benzoate
 rhubarb pyran
 rose undecene
 star fruit oil cuba
 terpinyl valerate
 tetrahydroionyl acetate
4-(para-tolyl)-2-butanone
 tropical ionone

(odor and/or flavor) used in :
 floral
 fruit
 fruit tropical fruit
 mango
 papaya
 passion fruit

natural occurrence in :
not found in nature



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