isobutyl propionate
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IUPAC name :2-methylpropyl propanoate
InChI :InChI=1/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3
InChIKey :FZXRXKLUIMKDEL-UHFFFAOYAZ
SMILES :CCC(=O)OCC(C)C
cas number :540-42-1
(EINECS) number :208-746-0
eu annex :607-029-00-3
beilstein number :1745554
fema number :2212
coe number :406
jecfa number :148
fl. number :09.125
molar refractivity :36.21 ± 0.3 cm3
parachor :332.7 ± 4.0 cm3
index of refraction :1.404 ± 0.02
surface tension :25.5 ± 3.0 dyne/cm
density :0.879 ± 0.06 g/cm3
polarizability :14.35 ± 0.5 10-24cm3
XlogP : 1.60
XlogP3 : 2.20
molecular weight : 130.1848600 (IUPAC)
formula :C7 H14 O2
NMR Predictor :Predict
 
 
export tariff code :2915.50.3000
fda reg :172.515
Suppliers :
Advanced Biotech :isobutyl propionate
98% min. natural
Cargill :ISOBUTYL PROPIONATE
natural, Kosher
Odor:  Fruity, Sweet, Rum
Elan :isobutyl propionate
(natural), Kosher
Fleurchem :isobutyl propionate
natural
Frutarom :ISOBUTYL PROPIONATE
≥99.00%, NI, Kosher
Odor:  Etheral, Fruity, Green, Sweet
Suggested Uses: Alcoholic Beverages, Apricot, Caramel, Cherry, Hard Fruits, Pear, Pineapple, Soft Fruits
Grau Aromatics :iso-BUTYL-PROPIONATE
NI, Kosher
Hofmen :isobutyl propionate
99%, (naturals)
Mane :isobutyl propionate
Penta :isobutyl propionate
Penta :isobutyl propionate
natural
SAFC Global® :Isobutyl propionate
≥98%
SAFC Global® :Isobutyl propionate
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		fruity green ether sweet tutti frutti banana
odor description:
at 1.00 %.  		Fruity, sweet, rummy, pungent, bubblegum estry with a tropical nuance
Mosciano, Gerard P&F 24, No. 2, 49, (1999)
taste description:
at 10.00 ppm.  		Sweet, fruity, banana, tutti frutti, with rummy nuances
Mosciano, Gerard P&F 24, No. 2, 49, (1999)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.86500 to 0.87100 @ 25.00 °C.
pounds per gallon - calc. : 7.198 to 7.248
refractive index :1.39700 to 1.40300 @ 20.00 °C.
melting point : -71.00 to -70.00 °C. @ 760.00 mm Hg
boiling point : 66.00 to 67.00 °C. @ 60.00 mm Hg
boiling point : 137.00 to 138.00 °C. @ 760.00 mm Hg
vapor pressure :6.47000 mm/Hg @ 25.00 °C.
vapor density :4.1 ( Air = 1 )
flash point : 80.00  °F.  TCC  ( 26.67 °C. )
logP (o/w) : 2.26
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Oral-Rabbit    5599.00  mg/kg
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

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) :12.00 (μg/capita/day)
 
recommendation for isobutyl propionate fragrance usage levels up to :
  6.0000 % in the fragrance concentrate.
recommendation for isobutyl propionate flavor usage levels up to :
  35.0000 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
WISER :UN 2394
 
WGK Germany :2
 
 
 
 
2-methylpropyl propanoate
(EINECS) number :208-746-0
RTECS :UF4930000 for cas# 540-42-1
chemidplus :000540421
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :540-42-1
references :
 
2-methylpropyl propanoate
fl. number :09.125
jecfa number :148
NIST Chemistry WebBook :156796445
pubchem :154198
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
isobutyl propanoate
2-methyl propyl propanoate
2-methyl propyl propionate
2-methyl-1-propyl propanoate
2-methylpropyl propanoate
2-methylpropyl propionate
 propanoic acid 2-methyl propyl ester
 propanoic acid 2-methylpropyl ester
 propionic acid isobutyl ester
Similar Products:    note
 allyl propionate
 allyl thiopropionate
 amyl propionate
isoamyl propionate
para-anisyl propionate
 benzyl propionate
 bornyl propionate
isobornyl propionate
 butyl propionate
tert-butyl propionate
 carvyl propionate
 cinnamyl propionate
 citronellyl propionate
para-cresyl propionate
 cyclohexyl propionate
 cyclotene propionate
 decyl propionate
 dewy propionate
 dicyclopentadiene propionate
 dimethyl benzyl carbinyl propionate
 dodecyl propionate
 ethyl propionate
 eugenyl propionate
 furfuryl propionate
 furfuryl thiopropionate
 geranyl propionate
 guaiacyl propionate
 heptyl propionate
(E)-2-hexen-1-yl propionate
(Z)-3-hexen-1-yl propionate
 hexyl propionate
 linalyl propionate
 maltyl propionate
 menthyl propionate
laevo-menthyl propionate
2-methyl butyl propionate
 methyl propionate
 nerolidyl propionate
 neryl propionate
 nonisyl propionate
 nonyl propionate
(Z)-3-octen-1-yl propionate
(Z)-5-octen-1-yl propionate
 octyl propionate
 phenethyl propionate
 phenoxyethyl propionate
3-phenyl propyl propionate
 propyl propionate
isopropyl propionate
 rhodinyl propionate
 sorbyl propionate
 styralyl propionate
 sulfuryl propionate
 terpinyl propionate
 tetrahydrofurfuryl propionate
 tricyclodecenyl propionate
soluble in :
 alcohol
 water, 1700 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl hexanoateFL/FR
 allyl phenyl acetateFL/FR
isoamyl 3-methyl thiopropionateFL
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
isoamyl formateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
isoamyl propionateFL/FR
isoamyl pyruvateFL/FR
 berry pentadienoateFL/FR
 buchu mercaptanFL/FR
isobutyl butyrateFL/FR
 butyl formateFL/FR
 butyl isobutyrateFL/FR
 cassis pentanoneFL/FR
 cherry pentenoateFL/FR
 citronellyl acetateFL/FR
beta-cyclocitralFL/FR
 cyclohexanone diethyl acetalFL/FR
 cyclohexyl isovalerateFL/FR
2-cyclopentyl cyclopentanoneFL/FR
alpha-decalactoneFR
 decyl propionateFL/FR
 diethyl malonateFL/FR
 dimethyl succinateFL/FR
(E,E)-2,4-dodecadien-1-olFR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-crotonateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-methyl-2-pentenoateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3-octenoateFL
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetateFL/FR
 ethyl acetoacetateFL/FR
 ethyl cyclopentenoloneFL/FR
 ethyl heptanoateFL/FR
 ethyl hydrocinnamateFL/FR
 ethyl isovalerateFL/FR
 ethyl nonanoateFL/FR
 ethyl propionateFL/FR
 ethyl pyruvateFL/FR
 ethyl salicylateFL/FR
 fruity carboxylateFR
 furfuryl propionateFL
 geranyl methyl tiglate 
 heptanal cyclic ethylene acetalFR
 heptanal dimethyl acetalFL/FR
2-heptanolFL/FR
 heptyl acetateFL/FR
3-hexanoneFL/FR
2-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
2-hexen-1-olFL/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
(E)-2-hexen-1-yl phenyl acetateFL/FR
1-hexen-3-olFL/FR
1-hexen-3-yl acetate 
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl acetateFL/FR
 hexyl octanoateFL/FR
 linalyl propionateFL/FR
 maltyl isobutyrateFL/FR
 melon valerateFL/FR
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-(methyl thio) butyrateFL
 methyl 2-methyl butyrateFL/FR
 methyl 2-undecynoateFL
2-methyl butyl 2-methyl butyrateFL/FR
 methyl heptanoateFL/FR
 methyl propionateFL/FR
 methyl R-3-acetoxyhexanoate 
 methyl thiomethyl butyrateFL
 methyl tiglateFL
2-methyl valeraldehydeFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
3-methyl-3-pentanolFL
 nerolidyl isobutyrateFR
(E,E)-3,5-octadien-2-oneFL
 octen-1-yl cyclopentanoneFL/FR
2-octen-4-oneFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 passiflora acetateFL/FR
1-penten-3-olFL/FR
2-pentyl furanFL/FR
 phenethyl acetateFL/FR
 phenoxyethyl isobutyrateFL/FR
2-phenyl propyl butyrateFL/FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl acetateFL/FR
 prenyl ethyl etherFL/FR
 prenyl formateFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl formateFL/FR
 propyl isobutyrateFL/FR
 propylene acetalFL/FR
 pyruvaldehydeFL
 rhubarb undecaneFR
 tetrahydrofurfuryl acetateFL/FR
 tetrahydrofurfuryl butyrateFL/FR
 timber dioxolaneFR
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical thiazoleFL/FR
 violet dienyneFR
 violet methyl carbonateFR
 viridiflorolFL/FR
potential uses :
 apple
 apricot
 banana
 blackberry
 caramel
 cherry
 cider
 fruit punch
 ginger
 grape
 hops houblon
 mulberry
 peach
 pear
 pineapple
 rum
 tutti frutti
 whiskey
 woodruff asperula
natural occurrence in :    note
 apple  
 cider  
 grape  
 hop S
 melon  
 rum  
 wine  

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