isobutyl 2-butenoate
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IUPAC name :2-methylpropyl but-2-enoate
InChI :InChI=1/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3
InChIKey :XDOWKOALJBOBBL-UHFFFAOYAB
SMILES :CC=CC(=O)OCC(C)C
cas number :589-66-2
(EINECS) number :209-658-5
fema number :3432
coe number :10706
jecfa number :1206
fl. number :09.273
molar refractivity :40.90 ± 0.3 cm3
parachor :359.7 ± 4.0 cm3
index of refraction :1.430 ± 0.02
surface tension :26.8 ± 3.0 dyne/cm
density :0.899 ± 0.06 g/cm3
polarizability :16.21 ± 0.5 10-24cm3
XlogP : 2.10
XlogP3-AA : 2.30
molecular weight : 142.1955600 (IUPAC)
formula :C8 H14 O2
NMR Predictor :Predict
 
 
IUPAC name :2-methylpropyl (E)-but-2-enoate
InChI :InChI=1/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+
InChIKey :XDOWKOALJBOBBL-SNAWJCMRBD
SMILES :C\C=C\C(=O)OCC(C)C
cas number :73545-15-0
fema number :3432
molar refractivity :40.90 ± 0.3 cm3
parachor :359.7 ± 4.0 cm3
index of refraction :1.430 ± 0.02
surface tension :26.8 ± 3.0 dyne/cm
density :0.899 ± 0.06 g/cm3
polarizability :16.21 ± 0.5 10-24cm3
XlogP : 2.10
XlogP3-AA : 2.30
molecular weight : 142.1955600 (IUPAC)
formula :C8 H14 O2
NMR Predictor :Predict
 
 
export tariff code :2916.19.6000
fda reg :unspecified
Suppliers :
Apple :Isobutyl crotonate
Bedoukian Research :ISOBUTYL 2-BUTENOATE (CROTONATE)
≥99.0%, FCC, Kosher
Odor:  A fruity, rum-like character
Can enhance berry qualities of fragrances.
Flavor:  fruity
Very useful in pineapple, apple, blueberry and other berry flavors.
Cargill :ISOBUTYL CROTONATE
natural, Kosher
Odor:  Fruity
Fontarome :ISOBUTYL CROTONATE
Odor:  Fruity
Frutarom :ISOBUTYL 2-BUTENOATE
≥99.00%, NI, Kosher
Odor:  Banana, Fruity, Pineapple, Sweet
Suggested Uses: Apple, Banana, Hard Fruits, Liquorice, Pineapple, Plum, Soft Fruits, Tropical Fruits
Grau Aromatics :iso-BUTYL-CROTONATE
FCC, NI, Kosher
Inoue :isoBUTYL CROTONATE
Penta :isobutyl 2-butenoate
SAFC Global® :Isobutyl trans-2-butenoate
≥98%, FCC, Kosher
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		fruity dry tropical rummy ripe green pear (caramellic is the long drydown)
Luebke, William tgsc, (1996)
odor sample from :Florida Chemical Specialties Co.
odor description:
Woody, fruity, brown, ripe and alcoholic-like with cognac and rum nuances
Mosciano, Gerard P&F 20, No. 6, 49, (1995)
taste description:
Sweet, green, chemical and alcoholic-like with licorice, tropical and fruity nuances
Mosciano, Gerard P&F 20, No. 6, 49, (1995)
substantivity :137 hour(s) at 100.00 %
properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.88700 to 0.89200 @ 20.00 °C.
pounds per gallon - calc. : 7.389 to 7.431
refractive index :1.42700 to 1.43100 @ 20.00 °C.
boiling point : 171.00 °C. @ 760.00 mm Hg
boiling point : 70.00 °C. @ 15.00 mm Hg
vapor density :4.6 ( Air = 1 )
flash point : 131.00  °F.  TCC  ( 55.00 °C. )
logP (o/w) : 2.73
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 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for isobutyl 2-butenoate fragrance usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for isobutyl 2-butenoate flavor usage levels up to :
  20.0000 ppm in the flavor.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3272
 
WGK Germany :3
 
 
 
 
2-methylpropyl but-2-enoate
(EINECS) number :209-658-5
chemidplus :000589662
EPA Substance Registry Services :589-66-2
 
 
 
2-methylpropyl (E)-but-2-enoate
chemidplus :073545150
EPA Substance Registry Services :73545-15-0
references :
 
2-methylpropyl but-2-enoate
fl. number :09.273
jecfa number :1206
pubchem :43118428
 
2-methylpropyl (E)-but-2-enoate
NIST Chemistry WebBook :1725390886
pubchem :752708
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-butenoic acid 2-methyl propyl ester
isobutyl crotonate
 crotonic acid isobutyl ester
2-methyl propyl 2-butenoate
2-methyl propyl crotonate
2-methylpropyl but-2-enoate
soluble in :
 alcohol
 fixed oils
 propylene glycol
 water, slightly
insoluble in :
 water
potential blenders :    note
 allyl cyclohexyl acetateFL/FR
 allyl propionateFL/FR
 amyl formateFL/FR
 amyl valerateFL/FR
isobutyl decanoateFL/FR
 chamomile oilFL/FR
 decyl propionateFL/FR
 dihydroactinidolideFL
 ethyl butyrateFL/FR
 ethyl formateFL/FR
 ethyl heptanoateFL/FR
 ethyl methyl mercaptopropionateFL/FR
 ethyl undecanoateFL/FR
2-ethyl-4-butanolFL/FR
 furfuryl isovalerateFL
4-heptanoneFL/FR
 hexanal diethyl acetalFL/FR
(E)-2-hexen-1-yl valerateFL
4-methyl-2-penten-1-alFL
 orange oil bitterFL/FR
 pineapple hydroxyhexanoateFL/FR
 propyl heptanoateFL/FR
 propyl isobutyrateFL/FR
potential uses :
 apple
 banana
 blueberry
 cognac
 fruit
 fruit tropical fruit
 grape
 honey miel
 licorice
 pineapple
 plum
 rum
natural occurrence in :    note
 grape  

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