ethyl levulinate
 
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IUPAC name :ethyl 4-oxopentanoate
InChI :InChI=1/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChIKey :GMEONFUTDYJSNV-UHFFFAOYAC
SMILES :CCOC(=O)CCC(=O)C
(EINECS) number :208-728-2
cas number :539-88-8
beilstein number :0507641
fema number :2442
coe number :373
jecfa number :607
fl. number :09.435
molar refractivity :36.28 ± 0.3 cm3
parachor :340.4 ± 4.0 cm3
index of refraction :1.415 ± 0.02
surface tension :30.6 ± 3.0 dyne/cm
density :0.996 ± 0.06 g/cm3
polarizability :14.38 ± 0.5 10-24cm3
xlogp : 0.30
molecular weight : 144.1683800
formula :C7 H12 O3
BioActivity Analysis :74477
 
 
fda reg :172.515 h. number :2915.60.0000
organoleptics : 
odor type :fruity
odor strength :medium
odor description :
at 100.00 %.  
sweet fruity floral berry green pineapple rhubarb
taste description³ :at 40.00 ppm.  
Fruity, green, waxy and melon
substantivity :4  Hour(s)
properties : 
appearence :colorless to pale yellow clear liquid
assay : 98.00 - 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :1.00900 - 1.01400 @ 25.00 °C.
pounds per gallon - calc. : 8.396 to 8.437
refractive index :1.42000 - 1.42500 @ 20.00 °C.
boiling point : 93.00 - 94.00 °C. @ 18.00 mm Hg
boiling point : 105.00 °C. @ 24.00 mm Hg
acid value : 2.00  max.  KOH/g
logp : 0.29
safety : 
Oral Toxicity(LD50) : Oral-Rat    >5000.00  mg/kg    (Moreno, 1978f)
Dermal Toxicity(LD50) : Skin-Rabbit  >5.00  gm/kg    
Maximised Survey-derived Daily Intakes (MSDI) :470.00 (μg/capita/day)
  
flash point ( Deg. F. ) : 195.00  °F.  TCC  ( 90.56 °C. )
  
recommendation for ethyl levulinate usage levels up to :
  6.0000 % in the fragrance concentrate.
  
recommendation for ethyl levulinate usage levels up to :
  40.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :208-728-2
rtecs :OI1700000 for 539-88-8
chemidplus :000539888
epa-srs :539-88-8
dtp/nci :8863
  
other : 
 
references : 
pubchem :154186
NIST Chemistry WebBook :1723643706
  
reference : Mosciano, Gerard P&F 15, No. 1, 19, (1990)³
synonyms :
 ethyl 3-acetyl propionate
 ethyl 4-ketovalerate
 ethyl 4-oxopentanoate
 ethyl 4-oxovalerate
 ethyl acetyl propanoate
 ethyl ketovalerate
 ethyl laevulate
 ethyl levulate
 ethyl levulinate
 levulinic acid ethyl ester
4-oxo-pentanoic acid ethyl ester
soluble in :
 alcohol
 water, 45700 mg/L @ 25C
insoluble in :
 paraffin oil
(odor and/or flavor) blends with :
beta-coronal
 musk indanone
(odor and/or flavor) used in :
 apple
 grape
 green
 melon watermelon muskmelon cantaloupe
 olive
 pear
 pineapple
 rhubarb
 rum
 smoky
 waxy
natural occurrence in :
bread white bread
cocoa
garlic
onion
wine



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