benzyl acetoacetate
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :phenylmethyl 3-oxobutanoate
InChI :InChI=1/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey :WOFAGNLBCJWEOE-UHFFFAOYAQ
SMILES :CC(=O)CC(=O)OCC1=CC=CC=C1
(EINECS) number :226-416-4
cas number :5396-89-4
fema number :2136
coe number :244
jecfa number :848
fl. number :09.406
molar refractivity :51.50 ± 0.3 cm3
parachor :433.0 ± 4.0 cm3
index of refraction :1.509 ± 0.02
surface tension :39.8 ± 3.0 dyne/cm
density :1.115 ± 0.06 g/cm3
polarizability :20.41 ± 0.5 10-24cm3
xlogp : 2.00
molecular weight : 192.2111800
formula :C11 H12 O3
BioActivity Analysis :70688
 
 
fda reg :172.515 h. number :2915.39.9050
organoleptics : 
odor type :floral
odor strength :medium
odor description :
at 100.00 %.  
sweet benzyl propionate and acetate floral fruity
substantivity :24  Hour(s)
properties : 
appearence :colorless clear oily liquid
assay : 97.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.10900 - 1.11600 @ 25.00 °C.
pounds per gallon - calc. : 9.228 to 9.286
refractive index :1.50900 - 1.51500 @ 20.00 °C.
melting point : 162.00 - 164.00 °C. @ 16.00 mm Hg
boiling point : 156.00 - 159.00 °C. @ 10.00 mm Hg
logp : 2.03
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) :> 230.00  °F.  TCC  ( > 110.00 °C. )
  
recommendation for benzyl acetoacetate usage levels up to :
  10.0000 % in the fragrance concentrate.
  
recommendation for benzyl acetoacetate usage levels up to :
  50.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :226-416-4
chemidplus :005396894
epa-srs :5396-89-4
dtp/nci :4391
  
other : 
 
references : 
pubchem :204048
NIST Chemistry WebBook :2744353135
  
synonyms :
 acetoacetic acid benzyl ester
 benzyl 3-oxobutanoate
 benzyl acetoacetate
 benzyl acetyl acetate
 benzyl beta-ketobutyrate
3-oxo-butanoic acid phenyl methyl ester
 phenyl methyl 3-oxobutanoate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) used in :
 acacia
 aldehydic
 almond
 amber
 ambrene
 angel
 apple
 apricot
 balsam
 banana
 bayberry
 bergamot
 blackberry
 blue grass
 blue mist
 bluebell
 blueberry
 bouquet
 broom genet genista
 bubblegum
 butter
 carnation dianthus oeillet
 cassie acacia farnesiana
 cedar
 cherry
 cherry blossom
 christmas blends
 citrus
 coconut
 coffee
 cologne
 crabapple blossom
 cranberry
 elder blossom
 fern fougere
 floral
 florida breeze
 gardenia
 ginger white ginger
 grape
 heather
 heliotrope
 herbal
 hibiscus
 honeysuckle chevrefeuille
 hyacinth jacinthe
 jasmin
 jonquil narcissus jonquilla
 lemon
 licorice
 lilac lilas syringa
 lily
 linden blossom limeflower tilleul
 magnolia
 meadow
 melon watermelon muskmelon cantaloupe
 mint
 muguet lily of the valley
 mulberry
 musk
 narcissus narcisse
 neroli
 new car
 orange blossom fleur d'oranger
 orchid
 oriental
 outdoors fresh outdoors
 passion fruit
 peach
 pear
 petunia
 pina colada
 pineapple
 plum
 plum greengage plum
 potpourri
 powder
 quince
 raspberry
 rose
 rose tea rose
 rose white rose
 sandalwood
 shalimar
 spice
 strawberry
 sweet pea pois de senteur
 tea
 tuberose tubereuse
 tutti frutti
 violet
 wallflower giroflee
 woodruff asperula
 woody
 ylang ylang cananga
natural occurrence in :
found in nature



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