ethyl octanoate
 
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IUPAC name :ethyl octanoat
InChI :InChI=1/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChIKey :YYZUSRORWSJGET-UHFFFAOYAU
SMILES :CCCCCCCC(=O)OCC
(EINECS) number :203-385-5
cas number :106-32-1
beilstein number :1754470
fema number :2449
coe number :392
jecfa number :33
fl. number :09.111
molar refractivity :50.15 ± 0.3 cm3
parachor :454.7 ± 4.0 cm3
index of refraction :1.422 ± 0.02
surface tension :28.3 ± 3.0 dyne/cm
density :0.874 ± 0.06 g/cm3
polarizability :19.88 ± 0.5 10-24cm3
xlogp : 3.80
molecular weight : 172.2646000
formula :C10 H20 O2
 
 
fda reg :172.515 h. number :2915.90.0000
organoleptics : 
odor type :waxy
odor strength :medium
odor description :
at 100.00 %.  
fruity wine waxy sweet apricot banana brandy pear
taste description³ :at 7.50 ppm.  
Sweet, waxy, fruity and pineapple with creamy, fatty, mushroom and cognac notes
substantivity :4  Hour(s)
properties : 
appearence :colorless clear liquid
assay : 98.00 - 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.86500 - 0.86800 @ 25.00 °C.
pounds per gallon - calc. : 7.198 to 7.223
refractive index :1.41700 - 1.41900 @ 20.00 °C.
melting point : -48.00 - -47.00 °C. @ 760.00 mm Hg
boiling point : 206.00 - 208.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
logp : 3.81
safety : 
most important hazard(s) : Xi - Irritant
  
Oral Toxicity(LD50) : Oral-Rat    25960.00  mg/kg    
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 167.00  °F.  TCC  ( 75.00 °C. )
  
recommendation for ethyl octanoate usage levels up to :
  3.0000 % in the fragrance concentrate.
  
recommendation for ethyl octanoate usage levels up to :
  60.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :203-385-5
rtecs :RH0680000 for 106-32-1
chemidplus :000106321
epa-srs :106-32-1
dtp/nci :8898
  
other : 
 
references : 
pubchem :150893
NIST Chemistry WebBook :1140535924
  
reference : Mosciano, Gerard P&F 22, No. 2, 69, (1997)³
synonyms :
 caprylic acid ethyl ester
 ethyl caprylate
 ethyl N-octanoate
 ethyl octanoate
 ethyl octoate
 ethyl octylate
 octanoic acid ethyl ester
soluble in :
 alcohol
 fixed oils
 water, 70 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) used in :
 apricot
 banana
 cheese
 cognac
 fruit tropical fruit
 guava
 pear
 pineapple
 rum
 strawberry
natural occurrence in :
beer
bread
caninha
capsicum
data pagechampaca concrete @ trace%
cheese
cocoa
cognac oil
data pagefeverfew flower oil @ 0.1%
guava
data pagemalpighia glabra l. fruit oil @ 0.10%
data pagemastic fruit oil @ trace%
data pagemastic leaf oil @ 0.18%
pawpaw
data pagepetitgrain mandarin oil @ 0.04%
rum
data pagestar fruit oil cuba @ 0.10%
strawberry
whiskey
wine port wine
wine white wine



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