butyl valerate
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IUPAC name :butyl pentanoate
InChI :InChI=1/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3
InChIKey :OKJADYKTJJGKDX-UHFFFAOYAY
SMILES :CCCCC(=O)OCCCC
cas number :591-68-4
(EINECS) number :209-728-5
fema number :2217
coe number :466
jecfa number :160
fl. number :09.148
molar refractivity :45.51 ± 0.3 cm3
parachor :414.9 ± 4.0 cm3
index of refraction :1.418 ± 0.02
surface tension :27.8 ± 3.0 dyne/cm
density :0.876 ± 0.06 g/cm3
polarizability :18.04 ± 0.5 10-24cm3
XlogP : 3.00
XlogP3-AA : 2.70
molecular weight : 158.2380200 (IUPAC)
formula :C9 H18 O2
pherobase :view
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515

Suppliers :
Cargill - Alfrebro :n-BUTYL VALERATE
natural, Kosher
Frutarom :BUTYL VALERATE
≥99.00%, NI, Kosher
Odor:  Fruity, Green, Raspberry, Sweet, Tropical, Vinous.
Suggested Uses: Alcoholic Beverages, Banana, Pineapple, Raspberry, Soft Fruits, Tropical Fruits
Grau Aromatics :BUTYL-VALERATE
NI, Kosher
Inoue :BUTYL VALERATE
Penta :butyl valerate
Sigma-Aldrich-SAFC :Butyl valerate
≥98%
Odor:  apple; ethereal; raspberry

organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  
sweet fruity pineapple green raspberry tropical
odor description³ :
Sweet, fruity, pineapple, green, tropical and tutti-frutti
taste description³ :
at 10.00 ppm.  
Sweet, pineapple, fruity, banana, ripe and tutti-frutti

properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86100 to 0.87100 @ 25.00 °C.
pounds per gallon - calc. : 7.164 to 7.248
refractive index :1.40800 to 1.41600 @ 20.00 °C.
boiling point : 186.00 to 187.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor density :5.4 ( Air = 1 )
flash point : 152.00  °F.  TCC  ( 66.67 °C. )
logP (o/w) : 3.32

safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.70 (μg/capita/day)
 
recommendation for butyl valerate fragrance usage levels up to :
  3.0000 % in the fragrance concentrate.
recommendation for butyl valerate flavor usage levels up to :
  6.0000 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
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
butyl pentanoate
(EINECS) number :209-728-5
chemidplus :000591684
EPA Substance Registry Services :591-68-4

references :
 
butyl pentanoate
fl. number :09.148
jecfa number :160
NIST Chemistry WebBook :1171170672
pubchem :197391

other :
reference : Mosciano, Gerard P&F 20, No. 3, 63, (1995)³
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 butyl pentanoate
 butyl valerianate
 pentanoic acid butyl ester
 valeric acid butyl ester

soluble in :
 alcohol
 propylene glycol
 water, slightly

insoluble in :
 water

potential blenders :
 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 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
isoamyl 3-methyl thiopropionateFL/FR
isoamyl benzoateFL/FR
 amyl butyrateFL/FR
isoamyl butyrateFL/FR
isoamyl formateFL/FR
 amyl hexanoateFL/FR
isoamyl hexanoateFL/FR
isoamyl isobutyrateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
 amyl propionateFL/FR
isoamyl propionateFL/FR
 benzyl ethyl etherFL/FR
 benzyl isobutyrateFL/FR
 benzyl isovalerateFL/FR
 benzyl octanoateFL/FR
 berry hexanoateFR
 berry pentadienoateFL/FR
 bois de rose oilFL/FR
 buchu mercaptanFL/FR
isobutyl 2-butenoateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
isobutyl furyl propionateFL/FR
 butyl hexanoateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl propionateFL/FR
 cassis pentanoneFL/FR
 cherry pentenoateFL/FR
 cinnamyl isobutyrateFL/FR
 citronellyl acetateFL/FR
 cognac heptanoneFL/FR
 coranolFR
 cubeb oilFL/FR
beta-cyclocitralFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl carboxylic acidFL
 cyclohexyl hexanoateFL/FR
2-cyclopentyl cyclopentanoneFL/FR
alpha-decalactoneFL/FR
 diethyl malonateFL/FR
 dihydrolinaloolFL/FR
 dimethyl succinateFL
3,6-dimethyl-3-octanolFL/FR
 dipropyl trisulfideFL
(E,E)-2,4-dodecadien-1-olFR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl (E)-2-octenoateFL/FR
 ethyl (E)-4-decenoateFL/FR
 ethyl (Z)-4-octenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-(2-furyl) propanoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3-hexenoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl 3-octenoateFL
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl butyrateFL/FR
2-ethyl butyric acidFL
 ethyl cyclohexane propionateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl levulinateFL/FR
 ethyl linaloolFL/FR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFL/FR
 ethyl linalyl etherFL/FR
 ethyl methyl mercaptopropionateFL
 ethyl nonanoateFL/FR
 ethyl propionateFL/FR
 ethyl salicylateFL/FR
 ethyl valerateFL/FR
 furfuryl propionateFL/FR
 furfuryl valerateFL/FR
 galbanum ketoneFR
 galbanum oxyacetateFR
 genet absoluteFL/FR
 geranyl isovalerateFL/FR
 geranyl methyl tiglateFL/FR
 geranyl propionateFL/FR
 grapefruit menthaneFL/FR
 heptanal cyclic ethylene acetalFR
 heptanal dimethyl acetalFL/FR
2-heptanolFL/FR
4-heptanoneFL
2-hexen-1-alFL/FR
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
2-hexen-1-olFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(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
(Z)-3-hexen-1-yl phenyl acetateFL/FR
(E)-2-hexen-1-yl valerateFL/FR
 hexyl (E)-2-hexenoateFL/FR
 hexyl 2-butenoateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl 2-methyl-3-pentenoateFL/FR
 hexyl acetateFL/FR
 hexyl octanoateFL/FR
 ho leaf oilFL/FR
 ho wood oilFL/FR
 hotrienolFL/FR
2'-hydroxyacetophenoneFL/FR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl anthranilateFL/FR
 linalyl hexanoateFL/FR
 lychee mercaptan acetateFL/FR
 maltyl isobutyrateFL/FR
 maltyl propionateFL/FR
 mango thiolFL/FR
 melon valerateFL/FR
1-para-menthene-8-thiolFL
3-mercapto-2-butanoneFL
3-mercaptohexyl acetateFL/FR
3-mercaptohexyl butyrateFL
3-mercaptohexyl hexanoateFL
 methyl (E)-2-hexenoateFL/FR
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL/FR
 methyl (Z)-4-octenoateFL/FR
 methyl 2-(methyl thio) butyrateFL
 methyl 2-hexenoateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl 2-undecynoateFL
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
2-methyl butyl 2-methyl butyrateFL/FR
 methyl butyrateFL
 methyl heptanoateFL
 methyl hexanoateFL
 methyl isobutyrateFL
 methyl isovalerateFL
 methyl nonanoateFL
 methyl octenoateFL/FR
 methyl R-3-acetoxyhexanoateFL/FR
S-(methyl thio) hexanoateFL/FR
 methyl thiomethyl butyrateFL
2-methyl valeraldehydeFL
 methyl valerateFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL/FR
3-methyl-3-pentanolFL/FR
2-methyl-3,(5 or 6)-ethoxypyrazineFL
 nerolidyl isobutyrateFL/FR
 nonyl acetateFL/FR
beta-ocimeneFL/FR
(E,E)-3,5-octadien-2-oneFL/FR
delta-octalactoneFL/FR
 octen-1-yl cyclopentanoneFL/FR
2-octen-4-oneFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 octyl phenyl acetateFL/FR
 passiflora acetateFL/FR
1-penten-3-olFL
2-pentyl furanFL/FR
 phenethyl acetateFL/FR
 phenethyl hexanoateFL/FR
1-phenethyl mercaptanFL
 phenoxyethyl isobutyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
 pineapple heptadienone 10%FR
 pineapple hydroxyhexanoateFL/FR
 pineapple pentenoateFL/FR
 plum crotonateFR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl butyrateFL/FR
isopropyl butyrateFL/FR
isopropyl formateFL
 propyl heptanoateFL/FR
 propyl hexanoateFL/FR
isopropyl hexanoateFL/FR
 propyl isobutyrateFL/FR
isopropyl isobutyrateFL/FR
isopropyl isovalerateFL/FR
 propyl propionateFL/FR
isopropyl propionateFL/FR
 propylene acetalFL/FR
 rhubarb undecaneFR
 rose butanoateFL/FR
 sorbyl isobutyrateFL/FR
 sorbyl propionateFL
gamma-terpineneFL/FR
 terpinyl propionateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 tetrahydrofurfuryl propionateFL
 tetrahydrolinaloolFL/FR
 timber dioxolaneFR
S-tropical 2-thiobutyrateFL
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical oxathianeFL/FR
 tropical thiazoleFL
 tropical trithianeFL
2-undecanoneFL/FR
 vanilla carboxylateFL/FR
 violet dienyneFR
 viridiflorolFL/FR

potential uses :
 apple
 banana
 green
 pineapple
 raspberry
 tropical
 tutti frutti
 wine

natural occurrence in :
 apple  
 banana  
 plum  
 vanilla  
 wine white wine  



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