nonyl isovalerate
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IUPAC name :nonyl 3-methylbutanoate
InChI :InChI=1/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3
InChIKey :JHKZVDVMXZGMOX-UHFFFAOYAY
SMILES :CCCCCCCCCOC(=O)CC(C)C
cas number :7786-47-2
(EINECS) number :232-098-8
fema number :2791
coe number :447
jecfa number :201
fl. number :09.452
molar refractivity :68.64 ± 0.3 cm3
parachor :611.2 ± 4.0 cm3
index of refraction :1.434 ± 0.02
surface tension :28.9 ± 3.0 dyne/cm
density :0.866 ± 0.06 g/cm3
polarizability :27.21 ± 0.5 10-24cm3
XlogP : 5.80
molecular weight : 228.3709200 (IUPAC)
formula :C14 H28 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515

Suppliers :
Penta :nonyl isovalerate

organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  
fruity apple hazelnut citrus

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
boiling point : 264.00 °C. @ 760.00 mm Hg
flash point : 239.00  °F.  TCC  ( 115.00 °C. )
logP (o/w) : 5.84

safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
 
recommendation for nonyl isovalerate fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for nonyl isovalerate flavor usage levels up to :
  2.0000 ppm in the flavor.

safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
 
 
 
 
nonyl 3-methylbutanoate
(EINECS) number :232-098-8
chemidplus :007786472
EPA Substance Registry Services :7786-47-2

references :
 
nonyl 3-methylbutanoate
fl. number :09.452
jecfa number :201
NIST Chemistry WebBook :7786472
pubchem :204236

other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
3-methyl butanoic acid nonyl ester
 nonyl 3-methyl butanoate
 nonyl 3-methylbutanoate
 nonyl isopentanoate
 nonyl isovalerianate
isovaleric acid nonyl ester

Similar Products:    note
 allyl valerate
 allyl isovalerate
 amyl valerate
 amyl isovalerate
isoamyl valerate
isoamyl isovalerate
para-anisyl isovalerate
para-anisyl valerate
 benzyl valerate
 benzyl isovalerate
 bornyl valerate
 bornyl isovalerate
(-)-bornyl isovalerate
isobornyl isovalerate
S-sec-butyl thioisovalerate
 butyl valerate
 butyl isovalerate
isobutyl valerate
isobutyl isovalerate
 carvyl isovalerate
 cinnamyl valerate
 cinnamyl isovalerate
 citronellyl valerate
 citronellyl isovalerate
para-cresyl valerate
para-cresyl isovalerate
 cyclohexyl valerate
 cyclohexyl isovalerate
 cyclotene isovalerate
 decyl valerate
 decyl isovalerate
 ethyl valerate
 ethyl isovalerate
 eugenyl isovalerate
 furfuryl isovalerate
 furfuryl valerate
 geranyl valerate
 geranyl isovalerate
(E)-2-hepten-1-yl isovalerate
 heptyl isovalerate
sec-heptyl isovalerate
 heptyl valerate
(E)-2-hexen-1-yl valerate
(E)-2-hexen-1-yl isovalerate
(Z)-3-hexen-1-yl valerate
(Z)-3-hexen-1-yl isovalerate
 hexyl valerate
 hexyl isovalerate
 linalyl valerate
 linalyl isovalerate
 menthyl valerate
 menthyl isovalerate
 methyl 2-methyl valerate
 methyl 4-methyl valerate
2-methyl butyl isovalerate
4-methyl pentyl isovalerate
 methyl thio isovalerate
 methyl valerate
 methyl isovalerate
 myrtenyl isovalerate
 neryl isovalerate
 nonyl valerate
 octyl valerate
 octyl isovalerate
 phenethyl isovalerate
2-phenethyl valerate
3-phenyl propyl isovalerate
 phenyl propyl valerate
S-prenyl thioisovalerate
isopropyl thioisovalerate
 propyl valerate
 propyl isovalerate
isopropyl valerate
isopropyl isovalerate
 rhodinyl isovalerate
 terpinyl isovalerate
 terpinyl valerate

soluble in :
 alcohol
 dipropylene glycol

insoluble in :
 water

potential blenders :    note
2-acetyl pyrazineFL/FR
2-acetyl thiazoleFL/FR
2-acetyl-3,5-dimethyl pyrazineFL/FR
2-acetyl-3,5(or 6)-dimethyl pyrazineFL/FR
 allyl heptanoateFL/FR
 allyl propionateFL/FR
 amyl 2-methyl butyrateFL/FR
isoamyl 2-methyl butyrateFL/FR
 amyl isobutyrateFL/FR
 amyl isovalerateFL/FR
isoamyl valerateFL/FR
 apple ketalFL/FR
 benzyl isovalerateFL/FR
 benzyl propionateFL/FR
 butyl heptanoateFL/FR
 butyl isovalerateFL/FR
isobutyl isovalerateFL/FR
2-isobutyl-3,(5 and 6)-dimethyl pyrazineFL/FR
 butyrophenoneFL/FR
 citronellyl acetateFL/FR
 citrus carbaldehyde / methyl anthranilate schiff's baseFR
beta-cubebeneFL
 cyclohexyl butyrateFL/FR
 cyclohexyl isovalerateFL/FR
(E)-alpha-damasconeFL/FR
(Z)-alpha-damasconeFL/FR
alpha-damasconeFL/FR
gamma-damasconeFR
3-decanoneFL/FR
3-decen-2-oneFL/FR
 dehydronootkatoneFL
 diethyl 1-malateFL
2,5-diethyl-3-methyl pyrazineFL
 dihydronootkatoneFL
4,5-dimethyl-2-ethyl thiazoleFL
2-dodecanoneFL/FR
(Z)-4-dodecen-1-alFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 2-methyl butyrateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl decanoateFL/FR
 ethyl isobutyrateFL/FR
 ethyl isovalerateFL/FR
 ethyl methyl mercaptopropionateFL/FR
 ethyl valerateFL/FR
 fruity ketalFL/FR
 galbanum ketoneFR
 geranyl isovalerateFL/FR
 geranyl methyl ethyl acetateFL/FR
 green carboxylateFR
 hazelnut oleoresinFL
 hazelnut pyrazineFL/FR
 heptanal cyclic ethylene acetalFR
 heptyl 2-methyl butyrateFL
 hexanal diethyl acetalFL/FR
(Z)-3-hexen-1-al diethyl acetalFL/FR
(E)-2-hexen-1-al dimethyl acetalFL
(Z)-3-hexen-1-al dimethyl acetal 
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl butyrateFL/FR
 hexyl formateFL/FR
 hexyl isobutyrateFL/FR
 marine formateFR
2-methoxy-3-methyl pyrazineFL/FR
 methyl acetoacetateFL
 methyl butyrateFL
 methyl citronellateFL/FR
 methyl isovalerateFL/FR
 methyl valerateFL/FR
2-methyl-3-pentenoic acidFL/FR
2-methyl-3,(5 or 6)-ethoxypyrazineFL
 myrtenyl acetateFL/FR
 neryl isovalerateFL/FR
 nonyl isovalerateFL/FR
(E)-2-penten-1-alFL/FR
 pineapple heptadienone 10%FR
 propyl heptanoateFL/FR
isopropyl isobutyrateFL/FR
 propyl isovalerateFL/FR
isopropyl isovalerateFL/FR
 propyl tiglateFL/FR
 terpinyl formateFL/FR
(Z)-8-tetradecen-1-alFL/FR
2,4,5-trimethyl thiazoleFL/FR
2,5,9-trimethyl-4,9-decadien-1-alFR
(E)-2-undecen-1-alFL/FR

potential uses :
 apple
 fruit
 leaf autumn leaf
 nut hazelnut
 tropical

natural occurrence in :    note
 not found in nature  

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