berry pentadienoate
 
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IUPAC name :ethyl 2-methylpenta-3,4-dienoate
InChI :InChI=1/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3
InChIKey :DDZLNKMWFGDTAX-UHFFFAOYAY
SMILES :CCOC(=O)C(C)C=C=C
(EINECS) number :262-278-1
cas number :60523-21-9
beilstein number :1926000
fema number :3678
jecfa number :353
fl. number :09.540
molar refractivity :40.55 ± 0.3 cm3
parachor :319.9 ± 4.0 cm3
index of refraction :1.426 ± 0.02
surface tension :16.7 ± 3.0 dyne/cm
density :0.886 ± 0.06 g/cm3
polarizability :16.07 ± 0.5 10-24cm3
xlogp : 3.80
molecular weight : 140.1796800
formula :C8 H12 O2
 
 
export tariff code :2916.19.6000
fda reg :unspecified
 

Suppliers :
Bedoukian Research :ETHYL 2-METHYL-3,4-PENTADIENOATE
 ≥98.0%, Kosher
 
 

organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
green sweet fruity tutti frutti tropical rum strawberry

properties :
appearence :colorless clear liquid
assay : 98.00 - 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.92200 - 0.92800 @ 25.00 °C.
pounds per gallon - calc. : 7.672 to 7.722
refractive index :1.44600 - 1.45200 @ 20.00 °C.
boiling point : 65.00 °C. @ 18.00 mm Hg
logp : 2.02

safety :
Oral Toxicity(LD50) : Gavage-Mouse   [sex: M]  1316.00  mg/kg    (Babish, 1978c)
Gavage-Mouse   [sex: F]  892.00  mg/kg    (Babish, 1978c)
Gavage-Mouse   [sex: M/F]  770.00  mg/kg    (Moran et al., 1980)
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
  
flash point ( Deg. F. ) : 110.00  °F.  TCC  ( 43.33 °C. )
  
recommendation for berry pentadienoate usage levels up to :
  4.0000 % in the fragrance concentrate.
  
recommendation for berry pentadienoate usage levels up to :
  15.0000 ppm in the flavor.
  

safety links :
(EINECS) number :262-278-1
chemidplus :060523219
epa-srs :60523-21-9
  
EPI System :Click here

other :
 

references :
jecfa number :353
fl. number :09.540
pubchem :198690
  
synonyms :
 berry pentadienoate
 ethyl 2-methyl-3,4-pentadienoate
2-methyl-3,4-pentadienoic acid ethyl ester
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 allyl octanoate
isobutyl propionate
 ethyl isovalerate
 ethyl salicylate
 mango thiol
 methyl 2-(methyl thio) butyrate
 methyl 2-methyl butyrate
 nonyl acetate
beta-ocimene
 propyl hexanoate
 rose butanoate
 tropical oxathiane
(odor and/or flavor) used in :
 apple
 apricot
 banana
 berry
 guava
 mango
 passion fruit
 pear
 rum
 strawberry
 tutti frutti
natural occurrence in :
not found in nature



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Html Last modified 11/13/2008