benzyl hexanoate
 
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IUPAC name :phenylmethyl hexanoate
InChI :InChI=1/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3
InChIKey :HRSXWUSONDBHSP-UHFFFAOYAB
SMILES :CCCCCC(=O)OCC1=CC=CC=C1
(EINECS) number :230-068-9
cas number :6938-45-0
fema number :4026
coe number :10521
fl. number :09.316
molar refractivity :60.74 ± 0.3 cm3
parachor :507.5 ± 4.0 cm3
index of refraction :1.495 ± 0.02
surface tension :35.2 ± 3.0 dyne/cm
density :0.990 ± 0.06 g/cm3
polarizability :24.07 ± 0.5 10-24cm3
xlogp : 3.90
molecular weight : 206.2808200
formula :C13 H18 O2
 
 
fda reg :unspecified h. number :2915.90.0000
organoleptics : 
odor strength :medium
odor description :
at 100.00 %.  
green apricot fruity gardenia jasmin
properties : 
appearence :colorless clear liquid
assay : 97.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97800 - 0.98500 @ 25.00 °C.
pounds per gallon - calc. : 8.138 to 8.196
refractive index :1.48600 - 1.49200 @ 20.00 °C.
boiling point : 274.00 - 275.00 °C. @ 760.00 mm Hg
logp : 4.05
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 221.00  °F.  TCC  ( 105.00 °C. )
  
recommendation for benzyl hexanoate usage levels up to :
  8.0000 % 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 : 21.
4026 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 : --
jams / jellies : --
meat products : --
milk products : 1.000005.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : --
soups : --
sugar substitutes : --
sweet sauces : --
safety links : 
(EINECS) number :230-068-9
chemidplus :006938450
epa-srs :6938-45-0
dtp/nci :53964)
  
other : 
 
references : 
fl. number :09.316
pubchem :165943
NIST Chemistry WebBook :1250413461
  
synonyms :
 benzyl caproate
 benzyl hexanoate
 hexanoic acid benzyl ester
 hexanoic acid phenyl methyl ester
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 acetaldehyde benzyl 2-methoxyethyl acetal
 acetaldehyde dihexyl acetal
 acetaldehyde methyl hexyl acetal
 allyl propionate
 allyl tiglate
alpha-amyl cinnamaldehyde diethyl acetal
 amyl hexanoate
 apricot isobutyrate
 apricot notes
 benzyl heptanoate
 berry pentadienoate
 buchu mercaptan
2-butanol
 butyl 2-methyl butyrate
 citronellyl propionate
 cognac heptanone
para-cresyl isobutyrate
gamma-damascone
 decen-1-yl cyclopentanone
3-decen-2-one
9-decenoic acid
alpha,alpha-dimethyl benzyl isobutyrate
6,8-dimethyl-2-nonanol
 ethyl (E)-2-hexenoate
 ethyl (E)-4-decenoate
 ethyl methyl-para-tolyl glycidate
2-ethyl-4-butanol
 fir carboxylate
 gardenia oxide
(E)-geranyl acetone
 geranyl isovalerate
 green dioxolane
 green methanoindene
(E,E)-2,4-heptadien-1-ol
 heptyl isobutyrate
 hexanal propylene glycol acetal
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
(Z)-3-hexen-1-yl (E)-2-hexenoate
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(Z)-3-hexen-1-yl acetate
2-hexen-1-yl acetate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isovalerate
(E)-2-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
1-hexen-3-yl acetate
 hexyl butyrate
 hexyl isobutyrate
 hexyl isovalerate
 hexyl pivalate
 hexyl propionate
 lily propanol
 linalyl hexanoate
 methyl 2-hexenoate
 methyl 4-pentenoate
(E)-methyl geranate
 methyl valerate
3-methyl valeric acid
 papaya isobutyrate
(E)-2-penten-1-al
4-phenyl-2-butyl acetate
 propyl butyrate
alpha-isopropyl phenyl acetaldehyde
 sorbyl isobutyrate
 thiogeraniol
 tiglaldehyde
 tricyclodecyl acetate
 woody acetate
(odor and/or flavor) used in :
 agrumen
 algae
 amaryllis
 apple green apple
 apricot
 apricot brandy
 artichoke
 asafoetida
 asparagus
 avocado
 basil
 boxwood
 boxwood blossom
 boxwoodberry
 cajuput
 carrot
 carrot seed
 cassie acacia farnesiana
 cassis black currant bud
 celery
 chamomile
 cilantro
 clary sage
 clematis
 cognac
 cortex
 costus
 cucumber
 daffodil narcissus
 evergreen
 fennel
 fern fougere
 fig
 fir
 foliage
 frangipanni plumeria
 galbanum
 gardenia
 grass green grass
 green
 guava
 hops houblon
 hyacinth jacinthe
 hydrangea
 ivy leaf
 jonquil narcissus jonquilla
 leaf
 leaf green leaf
 lotus
 marjoram
 mimosa wattle
 narcissus narcisse
 pansy
 parsley
 pear prickly pear
 pepper bell pepper
 pine scotch pine
 privet
 privet blossom
 reseda mignonette
 rhubarb
 rose geranium
 rose leaf
 stem
 strawberry leaf
 vegetable
 weedy
natural occurrence in :
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 0.10%



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