methyl heptadienone
 
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IUPAC name :(3E)-6-methylhepta-3,5-dien-2-one
InChI :InChI=1/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
InChIKey :KSKXSFZGARKWOW-GQCTYLIABO
SMILES :CC(=C\C=C\C(=O)C)C
(EINECS) number :216-507-7
cas number :1604-28-0
fema number :3363
coe number :11143
jecfa number :1134
fl. number :07.099
molar refractivity :39.09 ± 0.3 cm3
parachor :326.1 ± 4.0 cm3
index of refraction :1.452 ± 0.02
surface tension :25.7 ± 3.0 dyne/cm
density :0.857 ± 0.06 g/cm3
polarizability :15.50 ± 0.5 10-24cm3
xlogp : 1.70
molecular weight : 124.1802800
formula :C8 H12 O
 
 
IUPAC name :(3Z)-6-methylhepta-3,5-dien-2-one
InChI :InChI=1/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4-
InChIKey :KSKXSFZGARKWOW-XQRVVYSFBZ
cas number :1604-28-0
fema number :3363
molar refractivity :39.09 ± 0.3 cm3
parachor :326.1 ± 4.0 cm3
index of refraction :1.452 ± 0.02
surface tension :25.7 ± 3.0 dyne/cm
density :0.857 ± 0.06 g/cm3
polarizability :15.50 ± 0.5 10-24cm3
xlogp : 1.70
molecular weight : 124.1802800
formula :C8 H12 O
 
 
fda reg :172.515 h. number :unspecified
 
organoleptics : 
odor type :spicy
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description :
at 1.00 % in dipropylene glycol.  
cinnamon coconut spice woody sweet weedy
substantivity :48  Hour(s)
properties : 
appearence :pale yellow clear liquid
assay : 96.00 - 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.89800 @ 20.00 °C.
refractive index :1.53060 @ 20.00 °C.
boiling point : 190.00 °C. @ 760.00 mm Hg
boiling point : 83.50 °C. @ 9.00 mm Hg
logp : 1.66
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 177.00  °F.  TCC  ( 80.56 °C. )
  
IFRA critical Effect :Sensitization
limits in the finished product for - "leave on the skin contact" :
  0.0020 % Restriction.
  
limits in the finished product for - "wash off the skin contact" :
  0.0020 % Restriction.
  
limits in the finished product for - "no skin contact" :
  0.0020 % Restriction.
  
recommendation for methyl heptadienone usage levels up to :
  0.0200 % in the fragrance concentrate.
  
recommendation for methyl heptadienone usage levels up to :
  30.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :216-507-7
chemidplus :001604280
epa-srs :1604-28-0
  
chemidplus :1604-28-0
epa-srs :1604-28-0
  
ifra :ifra - ( Found under : Methyl heptadienone )
other : 
 
references : 
jecfa number :1134
fl. number :07.099
pubchem :203794
NIST Chemistry WebBook :1296159752
  
pubchem :1604-28-0
  
synonyms :
2-methyl hepta-2,4-dien-6-one
6-methyl hepta-3,5-dien-2-one
 methyl heptadienone
6-methyl-3,5-heptadien-2-one
soluble in :
 alcohol
 water, very slightly
insoluble in :
 water
(odor and/or flavor) blends with :
 basil oil
 basil oil CO2 sweet
 benzylidene acetone
isobutyl angelate
 canella bark oil
 carrot leaf oil
 carrot seed oil
 carrot seed oil spain
 carrot weed oil
 cassia bark oil
 cassia concrete
 cassia leaf oil china
 cassia oleoresin
 cassie absolute
 cinnamaldehyde
(E)-cinnamaldehyde
(Z)-cinnamaldehyde
 cinnamaldehyde / methyl anthranilate schiff's base
 cinnamaldehyde dimethyl acetal
 cinnamaldehyde ethylene glycol acetal
 cinnamon acrolein
 cinnamon bark oil
 cinnamon bark oil (cinnamomum zeylanicum blume) india
 cinnamyl alcohol
(E)-cinnamyl alcohol
 cinnamyl nitrile
(E)-cinnamyl nitrile
 citronella oil java
 coriander oleoresin
 cumin seed absolute
 currant bud absolute black
 dill weed oil
 dill weed oil reunion
 fennel seed oil
2-furfurylidene butyraldehyde
 geranium oil
 guaiyl acetate
(E,E)-2,4-hexadien-1-al
 hop absolute
 hop oil
 lychee mercaptan acetate
ortho-methoxycinnamaldehyde
para-methoxycinnamaldehyde
alpha-methyl cinnamaldehyde
para-methyl cinnamaldehyde
 methyl heptadienone
 methyl hexyl ketone
bis(methyl thio) methane
 myrtenal
2-octanol
3-phenyl propyl acetate
2-phenyl propyl alcohol
 phenyl propyl phenyl acetate
 rose absolute
 thyme absolute
(odor and/or flavor) used in :
 cinnamon
 coconut
 melon watermelon muskmelon cantaloupe
 spice
 tea herbal tea
natural occurrence in :
lavandin
data pagelavender oil spike france @ trace%
data pagelemon verbena oil turkey @ 0.08%
pea green pea
tea green tea



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