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 - Alfrebro :ISOBUTYL PROPIONATE
natural, Kosher
Elan :isobutyl propionate
(natural), Kosher
Fleurchem :isobutyl propionate
natural
Frutarom :ISOBUTYL PROPIONATE
≥99.00%, NI, Kosher
Odor:  Etheral, Fruity, Green, Sweet
Grau Aromatics :iso-BUTYL-PROPIONATE
NI, Kosher
Mane :isobutyl propionate
Penta :isobutyl propionate
Penta :isobutyl propionate
natural
Sigma-Aldrich-SAFC :Isobutyl propionate
≥98%

organoleptics :
odor type :fruity
odor strength :medium
odor description :
at 100.00 %.  
fruity green ether sweet tutti frutti banana

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 :
Maximised Survey-derived Daily Intakes (MSDI-EU) :12.00 (μg/capita/day)
 
recommendation for isobutyl propionate usage levels up to :
  6.0000 % in the fragrance concentrate.
recommendation for isobutyl propionate 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 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

soluble in :
 alcohol
 water, 1700 mg/L @ 25C

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl amyl glycolate
 allyl butyrate
 allyl hexanoate
 allyl phenyl acetate
isoamyl 3-methyl thiopropionate
isoamyl benzoate
isoamyl butyrate
isoamyl formate
isoamyl isovalerate
isoamyl octanoate
isoamyl propionate
isoamyl pyruvate
 berry pentadienoate
 buchu mercaptan
isobutyl butyrate
 butyl formate
 butyl isobutyrate
 cassis pentanone
 cherry pentenoate
 citronellyl acetate
beta-cyclocitral
 cyclohexanone diethyl acetal
 cyclohexyl isovalerate
2-cyclopentyl cyclopentanone
alpha-decalactone
 decyl propionate
 diethyl malonate
 dimethyl succinate
(E,E)-2,4-dodecadien-1-ol
 ethyl (E,Z)-2,4-decadienoate
 ethyl (E)-2-octenoate
 ethyl (E)-crotonate
 ethyl 2-cyclohexyl propionate
 ethyl 2-methyl-2-pentenoate
 ethyl 2-octenoate
 ethyl 3-acetoxyhexanoate
 ethyl 3-octenoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetate
 ethyl acetoacetate
 ethyl cyclopentenolone
 ethyl heptanoate
 ethyl hydrocinnamate
 ethyl isovalerate
 ethyl nonanoate
 ethyl propionate
 ethyl pyruvate
 ethyl salicylate
 fruity carboxylate
 furfuryl propionate
 geranyl methyl tiglate
 heptanal cyclic ethylene acetal
 heptanal dimethyl acetal
2-heptanol
 heptyl acetate
3-hexanone
2-hexen-1-al
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
2-hexen-1-ol
(E)-3-hexen-1-yl acetate
(E)-2-hexen-1-yl formate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isobutyrate
(E)-2-hexen-1-yl phenyl acetate
1-hexen-3-ol
1-hexen-3-yl acetate
 hexyl (E)-2-hexenoate
 hexyl 2-butenoate
 hexyl acetate
 hexyl octanoate
 linalyl propionate
 maltyl isobutyrate
 melon valerate
 methyl (E)-2-hexenoate
 methyl (E)-3-nonenoate
 methyl (E)-3-nonenoate
 methyl 2-(methyl thio) butyrate
 methyl 2-methyl butyrate
 methyl 2-undecynoate
2-methyl butyl 2-methyl butyrate
 methyl heptanoate
 methyl propionate
 methyl R-3-acetoxyhexanoate
 methyl thiomethyl butyrate
 methyl tiglate
2-methyl valeraldehyde
(E)-2-methyl-2-octen-1-al
2-methyl-2-octen-1-al
3-methyl-3-pentanol
 nerolidyl isobutyrate
(E,E)-3,5-octadien-2-one
 octen-1-yl cyclopentanone
2-octen-4-one
 octyl 2-methyl butyrate
 octyl butyrate
 passiflora acetate
1-penten-3-ol
2-pentyl furan
 phenethyl acetate
 phenoxyethyl isobutyrate
2-phenyl propyl butyrate
 pineapple pentenoate
 prenol
 prenyl acetate
 prenyl ethyl ether
 prenyl formate
 prenyl hexanoate
isopropyl 2-methyl butyrate
 propyl formate
 propyl isobutyrate
 propylene acetal
 pyruvaldehyde
 rhubarb undecane
 tetrahydrofurfuryl acetate
 tetrahydrofurfuryl butyrate
 timber dioxolane
 tropical 3-thiobutyrate
 tropical indene
 tropical ionone
 tropical thiazole
 violet dienyne
 violet methyl carbonate
 viridiflorol

(odor and/or flavor) used in :
 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 :
apple
cider
grape
hop
melon
rum
wine



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