hexyl octanoate
 
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IUPAC name :hexyl octanoate
InChI :InChI=1/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChIKey :PBGWNXWNCSSXCO-UHFFFAOYAN
SMILES :CCCCCCCC(=O)OCCCCCC
(EINECS) number :214-247-9
cas number :1117-55-1
beilstein number :1769635
fema number :2575
coe number :394
jecfa number :175
fl. number :09.113
molar refractivity :68.68 ± 0.3 cm3
parachor :613.8 ± 4.0 cm3
index of refraction :1.435 ± 0.02
surface tension :29.6 ± 3.0 dyne/cm
density :0.867 ± 0.06 g/cm3
polarizability :27.22 ± 0.5 10-24cm3
xlogp : 5.80
molecular weight : 228.3709200
formula :C14 H28 O2
 
 
fda reg :172.515 h. number :unspecified
organoleptics : 
odor type :green
odor strength :medium
odor description :
at 100.00 %.  
fruity green waxy berry apple ester
taste description³ :at 30.00 ppm.  
Green, apple, fruity, berry with fresh waxy nuances
properties : 
appearence :colorless clear liquid
assay : 97.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86000 @ 25.00 °C.
melting point : -31.00 °C. @ 760.00 mm Hg
boiling point : 307.00 °C. @ 760.00 mm Hg
acid value : 2.00  max.  KOH/g
logp : 5.78
safety : 
Oral Toxicity(LD50) : Oral-Rat    >5.00  gm/kg    
Dermal Toxicity(LD50) : Skin-Rabbit  >5.00  gm/kg    
Maximised Survey-derived Daily Intakes (MSDI) :1.30 (μg/capita/day)
  
flash point ( Deg. F. ) :> 230.00  °F.  TCC  ( > 110.00 °C. )
  
recommendation for hexyl octanoate usage levels up to :
  4.0000 % in the fragrance concentrate.
  
recommendation for hexyl octanoate usage levels up to :
  30.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :214-247-9
rtecs :RH0763500 for 1117-55-1
chemidplus :001117551
epa-srs :1117-55-1
  
other : 
 
references : 
pubchem :157513
NIST Chemistry WebBook :932336888
  
reference : Mosciano, Gerard P&F 15, No. 2, 69, (1990)³
synonyms :
 hexyl caprylate
N-hexyl caprylate
 hexyl octanoate
 hexyl octylate
 octanoic acid hexyl ester
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) used in :
 apple
 apple brandy
 banana
 beer
 fruit tropical fruit
 grape
 melon watermelon muskmelon cantaloupe
 pear
 strawberry
natural occurrence in :
apple
banana
beer
cider
data pagefrankincense oil somalia @ 0.20%
grape
melon
data pagesalvia atropatana bunge oil iran @ 12.20%
strawberry
whiskey



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