methyl heptanoate
 
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IUPAC name :methyl heptanoate
InChI :InChI=1/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
InChIKey :XNCNNDVCAUWAIT-UHFFFAOYAE
SMILES :CCCCCCC(=O)OC
(EINECS) number :203-428-8
cas number :106-73-0
beilstein number :1747147
fema number :2705
coe number :368
jecfa number :167
fl. number :09.096
molar refractivity :40.88 ± 0.3 cm3
parachor :375.1 ± 4.0 cm3
index of refraction :1.412 ± 0.02
surface tension :27.3 ± 3.0 dyne/cm
density :0.878 ± 0.06 g/cm3
polarizability :16.20 ± 0.5 10-24cm3
xlogp : 2.80
molecular weight : 144.2114400
formula :C8 H16 O2
 
 
fda reg :172.515 h. number :2915.90.0000
organoleptics : 
odor type :fruity
odor strength :medium
odor description :
at 100.00 %.  
sweet fruit green orris waxy floral berry
taste description³ :at 35.00 ppm.  
Sweet fruity and green
properties : 
appearence :colorless clear liquid
assay : 99.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86000 - 0.88000 @ 25.00 °C.
pounds per gallon - calc. : 7.156 to 7.322
refractive index :1.40900 - 1.42400 @ 20.00 °C.
melting point : -55.00 - -56.00 °C. @ 760.00 mm Hg
boiling point : 172.00 - 173.00 °C. @ 760.00 mm Hg
logp : 2.83
safety : 
most important hazard(s) : Xi - Irritant
  
Oral Toxicity(LD50) : Oral-Rat    >5000.00  mg/kg    (Moreno et al., 1981)
Dermal Toxicity(LD50) : Skin-Rabbit  >5000.00  mg/kg    
Maximised Survey-derived Daily Intakes (MSDI) :5.70 (μg/capita/day)
  
flash point ( Deg. F. ) : 127.00  °F.  TCC  ( 52.78 °C. )
  
recommendation for methyl heptanoate usage levels up to :
  0.0500 % in the fragrance concentrate.
  
recommendation for methyl heptanoate usage levels up to :
  35.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :203-428-8
rtecs :MJ2297500 for 106-73-0
chemidplus :000106730
epa-srs :106-73-0
  
other : 
 
references : 
pubchem :150925
NIST Chemistry WebBook :1379592567
  
reference : Mosciano, Gerard P&F 15, No. 6, 35, (1990)³
synonyms :
 heptanoic acid methyl ester
 methyl enanthate
 methyl heptanoate
 methyl heptoate
 methyl heptylate
 methyl N-heptylate
 methyl oenanthylate
soluble in :
 alcohol
 water, 309 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) used in :
 apple
 banana
 beer
 bouquet
 citrus
 currant
 fruit
 gooseberry
 grape
 green
 orris iris
 pear
 pineapple
 waxy
natural occurrence in :
cranberry



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