isobutyl isovalerate
 
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IUPAC name :2-methylpropyl 3-methylbutanoate
InChI :InChI=1/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey : KEBDNKNVCHQIJU-UHFFFAOYAA
SMILES :CC(C)CC(=O)OCC(C)C
(EINECS) number :209-653-8
cas number :589-59-3
beilstein number :1702649
fema number :3369
coe number :568
jecfa number :203
fl. number :09.472
molar refractivity :45.43 ± 0.3 cm3
parachor :409.7 ± 4.0 cm3
index of refraction :1.415 ± 0.02
surface tension :26.0 ± 3.0 dyne/cm
density :0.872 ± 0.06 g/cm3
polarizability :18.01 ± 0.5 10-24cm3
xlogp : 2.60
molecular weight : 158.2380200
formula :C9 H18 O2
 
 
fda reg :unspecified h. number :2915.60.0000
organoleptics : 
odor type :fruity
odor strength :medium
odor description :
at 100.00 %.  
sweet fruity apple raspberry green
taste description³ :at 20.00 ppm.  
Sweet, green, fruity, banana with fresh nuances
substantivity :64  Hour(s)
properties : 
appearence :colorless to pale yellow clear liquid
assay : 97.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.85000 - 0.85400 @ 25.00 °C.
pounds per gallon - calc. : 7.073 to 7.106
refractive index :1.40400 - 1.40800 @ 20.00 °C.
boiling point : 141.00 - 143.00 °C. @ 760.00 mm Hg
boiling point : 60.00 - 62.00 °C. @ 12.00 mm Hg
acid value : 1.00  max.  KOH/g
logp : 3.17
safety : 
Oral Toxicity(LD50) : Oral-Rat    6970.00  mg/kg    (Moreno,1978b)
Oral-Rabbit    >5000.00  mg/kg    (Munch,1972)
Dermal Toxicity(LD50) : Skin-Rabbit  >5.00  gm/kg    
Maximised Survey-derived Daily Intakes (MSDI) :78.00 (μg/capita/day)
  
flash point ( Deg. F. ) : 102.00  °F.  TCC  ( 38.89 °C. )
  
recommendation for isobutyl isovalerate usage levels up to :
  3.0000 % in the fragrance concentrate.
  
recommendation for isobutyl isovalerate usage levels up to :
  20.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :209-653-8
rtecs :NY1506000 for 589-59-3
chemidplus :000589593
epa-srs :589-59-3
dtp/nci :6993
  
other : 
 
references : 
pubchem :154818
NIST Chemistry WebBook :794875585
  
reference : Mosciano, Gerard P&F 15, No. 2, 69, (1990)³
synonyms :
isobutyl 3-methyl butyrate
isobutyl 3-methyl propanoate
isobutyl 3-methylpropanoate
isobutyl isopentanoate
isobutyl isovalerate
3-methyl butanoic acid 2-methyl propyl ester
2-methyl propyl 3-methyl butanoate
2-methyl propyl 3-methyl butyrate
2-methyl propyl isovalerate
2-methylpropyl 3-methylbutanoate
2-methylpropyl 3-methylbutyrate
2-methylpropyl isovalerate
isovaleric acid isobutyl ester
soluble in :
 alcohol
 dipropylene glycol
 water, 136 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) used in :
 apple
 apricot
 banana
 blackberry
 cranberry
 currant
 date
 fig
 honey miel
 jackfruit
 peach
 pear
 pineapple
 quince
 raspberry
 strawberry
 tomato
 tutti frutti
 valerian
 wine
 woodruff asperula
natural occurrence in :
banana
currant black currant
data pageeriocephalus punctulatus oil @ 1.00%
fig
data pagegalangal root oil @ 0.21%
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 0.10%
jackfruit
tomato
wine white wine



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