butyl isovalerate
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IUPAC name :butyl 3-methylbutanoate
InChI :InChI=1/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
InChIKey :AYWJSCLAAPJZEF-UHFFFAOYAH
SMILES :CCCCOC(=O)CC(C)C
cas number :109-19-3
(EINECS) number :203-654-7
beilstein number :1752803
fema number :2218
coe number :444
jecfa number :198
fl. number :09.449
molar refractivity :45.47 ± 0.3 cm3
parachor :412.3 ± 4.0 cm3
index of refraction :1.416 ± 0.02
surface tension :26.9 ± 3.0 dyne/cm
density :0.874 ± 0.06 g/cm3
polarizability :18.02 ± 0.5 10-24cm3
XlogP : 2.90
XlogP3-AA : 2.60
molecular weight : 158.2380200 (IUPAC)
formula :C9 H18 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Advanced Biotech :butyl isovalerate
98% min. natural
Odor:  Sweet apple
Cargill :n-BUTYL ISOVALERATE (EU NAT)
natural, Kosher
Odor:  Ethereal, Apple, Peach
Cargill :n-BUTYL ISOVALERATE
natural, Kosher
Odor:  Ethereal, Apple, Peach
Elan :butyl isovalerate
FCC, Kosher
Fleurchem :butyl isovalerate
natural
Frutarom :BUTYL ISOVALERATE
≥99.00%, NI, Kosher
Odor:  Apple, Fruity, Green, Pear, Sweet
Suggested Uses: Apple, Banana, Cheese, Chocolate, Cocoa, Peach, Pear, Soft Fruits
Grau Aromatics :BUTYL-iso-VALERATE
FCC, NI, Kosher
Inoue :BUTYL ISOVALERATE
Penta :butyl isovalerate
Penta :butyl isovalerate
natural
SAFC Global® :Butyl isovalerate
≥98%, FCC, Kosher, FG
Odor:  apple; ethereal; peach
SAFC Global® :Butyl isovalerate
97%, natural, Kosher
Odor:  apple; ethereal; peach
Vigon :Butyl Isovalerate
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		apple pear fruit sweet pineapple green peach
Luebke, William tgsc, (1988)
odor sample from :Elan Chemical, Inc.
odor description:
Fruity, sweet, pineapple, pungent, green, apple and peach nuances
Mosciano, Gerard P&F 24, No. 2, 49, (1999)
taste description:
at 10.00 ppm.  		Fruity, sweet, ripe pineapple, green with peach nuances
Mosciano, Gerard P&F 24, No. 2, 49, (1999)
substantivity :28  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.85600 to 0.85900 @ 25.00 °C.
pounds per gallon - calc. : 7.123 to 7.148
refractive index :1.40700 to 1.41100 @ 20.00 °C.
boiling point : 174.00 to 175.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor density :5.4 ( Air = 1 )
flash point : 132.00  °F.  TCC  ( 55.56 °C. )
logP (o/w) : 3.18
shelf life : 24.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Human experience : 1 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg
(Moreno,1978b)

Oral-Rabbit    8230.00  mg/kg
(Munch,1972)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 18, Pg. 659, 1980.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :80.00 (μg/capita/day)
 
recommendation for butyl isovalerate fragrance usage levels up to :
  3.0000 % in the fragrance concentrate.
recommendation for butyl isovalerate flavor usage levels up to :
  50.0000 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
NLM Hazardous Substances Data Bank :search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3272
 
WGK Germany :2
 
 
 
 
butyl 3-methylbutanoate
(EINECS) number :203-654-7
RTECS :NY1502000 for cas# 109-19-3
chemidplus :000109193
EPA Substance Registry Services :109-19-3
dtp/nci :6187
references :
 
butyl 3-methylbutanoate
fl. number :09.449
jecfa number :198
NIST Chemistry WebBook :1089541780
pubchem :151095
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 butyl 3-methyl butanoate
 butyl 3-methyl butyrate
 butyl 3-methylbutanoate
 butyl isopentanoate
 butyl isovalerianate
3-methyl butanoic acid butyl ester
isovaleric acid butyl 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
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 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
insoluble in :
 water
potential blenders :    note
 acetaldehyde methyl hexyl acetalFR
 allyl 10-undecenoateFL/FR
 allyl 3,5,5-trimethyl hexanoateFL/FR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl cyclohexyl butyrateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl cyclohexyl valerateFL
 allyl heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl isovalerateFL/FR
 allyl nonanoateFL/FR
 allyl octanoateFL/FR
 allyl phenoxyacetateFL/FR
 allyl propionateFL/FR
 allyl salicylateFR
 allyl sorbateFL/FR
 amyl 2-methyl butyrateFL/FR
isoamyl 2-methyl butyrateFL/FR
isoamyl 3-(2-furan) propionateFL/FR
isoamyl 3-methyl thiopropionateFL
isoamyl benzoateFL/FR
 amyl butyrateFL/FR
isoamyl butyrateFL/FR
isoamyl formateFL/FR
 amyl hexanoateFL/FR
isoamyl hexanoateFL/FR
 amyl isobutyrateFL/FR
isoamyl isobutyrateFL/FR
 amyl isovalerateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
 amyl propionateFL/FR
isoamyl propionateFL/FR
 amyl valerateFL/FR
isoamyl valerateFL/FR
 apple crotonateFR
 apple ketalFL/FR
 benzyl ethyl etherFL/FR
 benzyl isovalerateFL/FR
 benzyl octanoateFL/FR
 benzyl propionateFL/FR
isobornyl isovalerateFL/FR
isobutyl 2-butenoateFL/FR
isobutyl acetateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
isobutyl furyl propionateFL/FR
 butyl heptanoateFL/FR
 butyl hexanoateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
isobutyl isovalerateFL/FR
isobutyl propionateFL/FR
 butyl valerateFL/FR
 cherry pentenoateFL/FR
 cinnamyl isobutyrateFL/FR
 cinnamyl isovalerateFL/FR
 citronellyl isovalerateFL/FR
 cognac heptanoneFL/FR
beta-cyclocitralFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl hexanoateFL/FR
 cyclohexyl isovalerateFL/FR
2-cyclopentyl cyclopentanoneFL/FR
(E)-alpha-damasconeFL/FR
(Z)-alpha-damasconeFL/FR
alpha-damasconeFL/FR
gamma-damasconeFR
alpha-decalactoneFR
3-decen-2-oneFL/FR
 diethyl 1-malateFL
 diethyl malonateFL/FR
 dimethyl succinateFL/FR
(E,E)-2,4-dodecadien-1-olFR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl (E)-2-decenoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl (E)-4-octenoateFL/FR
 ethyl (Z)-3-hexenoateFL/FR
 ethyl (Z)-4-octenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-methyl butyrateFL/FR
 ethyl 2-octenoateFL/FR
 ethyl 3-(2-furyl) propanoateFL
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3-hexenoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl butyrateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl decanoateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl levulinateFL/FR
 ethyl methyl mercaptopropionateFL/FR
 ethyl octanoateFL/FR
 ethyl propionateFL/FR
 ethyl safranateFR
 ethyl valerateFL/FR
 fruity ketalFL/FR
 furfuryl propionateFL
 furfuryl valerateFL
 galbanum ketoneFR
 galbanum oxathianeFL/FR
 galbanum oxyacetateFR
 geranyl acetoacetateFL/FR
 geranyl isovalerateFL/FR
 geranyl methyl ethyl acetateFL/FR
 grape butyrateFL/FR
 green acetateFR
 heptanal cyclic ethylene acetalFR
2-heptanolFL/FR
4-heptanoneFL/FR
 heptyl 2-methyl butyrateFL
 heptyl acetateFL/FR
 heptyl formateFL/FR
 heptyl isobutyrateFL/FR
 herbal ethanoneFR
 hexanal diethyl acetalFL/FR
(Z)-3-hexen-1-alFL/FR
2-hexen-1-alFL
3-hexen-1-alFL/FR
(E)-2-hexen-1-al diethyl acetalFL
(Z)-3-hexen-1-al diethyl acetalFL/FR
2-hexen-1-al diethyl acetalFL
(E)-2-hexen-1-al dimethyl acetalFL
(Z)-3-hexen-1-al dimethyl acetal 
2-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (Z)-3-hexenoateFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(E)-2-hexen-1-yl acetateFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
2-hexen-1-yl cyclopentanyl acetateFR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl methyl carbonateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl 2-furoateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl formateFL/FR
 hexyl isobutyrateFL/FR
 hexyl octanoateFL/FR
 hexyl propionateFL/FR
 linalyl hexanoateFL/FR
 maltyl propionateFL/FR
 marine formateFR
 melon nonenoateFL/FR
 melon octenoateFL/FR
 melon valerateFL/FR
3-mercaptohexyl acetateFL
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl (Z)-4-octenoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl 2-undecynoateFL
 methyl 2,4-decadienoateFL/FR
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
2-methyl butyl 2-methyl butyrateFL/FR
2-methyl butyl isovalerateFL/FR
 methyl butyrateFL
 methyl citronellateFL/FR
 methyl heptanoateFL/FR
 methyl heptenoneFL/FR
 methyl hexanoateFL/FR
 methyl isobutyrateFL/FR
 methyl isovalerateFL/FR
 methyl nonanoateFL
 methyl octenoateFL/FR
 methyl propionateFL/FR
 methyl R-3-acetoxyhexanoate 
2-methyl valeraldehydeFL
 methyl valerateFL/FR
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
4-methyl-2-penten-1-alFL
3-methyl-3-pentanolFL
2-methyl-3,(5 or 6)-ethoxypyrazineFL
 musk propanoateFR
 nerolidyl isobutyrateFR
(E,Z)-3,6-nonadien-1-yl acetateFL/FR
3,6-nonadien-1-yl acetateFL/FR
(Z)-6-nonen-1-yl acetateFL/FR
 nonyl isovalerateFL/FR
(E,E)-2,4-octadien-1-alFL
2,4-octadien-1-alFL
(E,E)-3,5-octadien-2-oneFL
 octen-1-yl cyclopentanoneFL/FR
(Z)-3-octen-1-yl propionateFL/FR
(Z)-5-octen-1-yl propionateFL/FR
 octyl 2-methyl butyrateFL/FR
3-octyl acetateFL/FR
 octyl butyrateFL/FR
 pear valerateFR
(E)-2-penten-1-alFL/FR
2-pentyl furanFL/FR
 phenethyl hexanoateFL/FR
 phenoxyethyl isobutyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
 pineapple heptadienone 10%FR
 pineapple hydroxyhexanoateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl 2,4-decadienoateFL/FR
 propyl acetateFL/FR
 propyl butyrateFL/FR
isopropyl butyrateFL/FR
 propyl heptanoateFL/FR
 propyl hexanoateFL/FR
isopropyl hexanoateFL/FR
isopropyl isobutyrateFL/FR
 propyl isovalerateFL/FR
isopropyl isovalerateFL/FR
 propyl propionateFL/FR
isopropyl propionateFL/FR
 propyl tiglateFL/FR
 propylene acetalFL/FR
 rhubarb undecaneFR
 sorbyl isobutyrateFL/FR
 sorbyl propionateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 timber dioxolaneFR
(E)-2-tridecen-1-yl acetateFL/FR
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical oxathianeFL/FR
 tropical thiazoleFL/FR
2-undecanoneFL/FR
 vanilla carboxylateFL/FR
 violet dienyneFR
potential uses :
 apple
 apricot
 banana
 berry
 chocolate cocoa
 date
 grape white grape
 grenadine
 honey miel
 melon watermelon muskmelon cantaloupe
 peach
 pear
 pineapple
 quince
 tropical
 tutti frutti
natural occurrence in :    note
 apple  
 banana  
 gruyere de compte  
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 0.10% S
 olive  
 pear  
 plum  
 strawberry S
 wine white wine  
data pagewormwood oil annus france @ 0.00-0.14% S

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