methyl isobutyrate
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IUPAC name :methyl 2-methylpropanoate
InChI :InChI=1/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
InChIKey :BHIWKHZACMWKOJ-UHFFFAOYAO
SMILES :CC(C)C(=O)OC
cas number :547-63-7
(EINECS) number :208-929-5
beilstein number :1740720
fema number :2694
coe number :287
jecfa number :185
fl. number :09.412
molar refractivity :26.94 ± 0.3 cm3
parachor :253.1 ± 4.0 cm3
index of refraction :1.385 ± 0.02
surface tension :23.5 ± 3.0 dyne/cm
density :0.888 ± 0.06 g/cm3
polarizability :10.68 ± 0.5 10-24cm3
XlogP : 0.80
molecular weight : 102.1317000 (IUPAC)
formula :C5 H10 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Berje :Methyl iso Butyrate
Cargill :METHYL ISOBUTYRATE
natural, Kosher
Odor:  Fruity, Floral
Fleurchem :methyl isobutyrate
natural
Fontarome :METHYL ISOBUTYRATE
Odor:  Very diffusive
Frutarom :METHYL ISOBUTYRATE
≥99.00%, NI, Kosher
Odor:  Apple, Floral, Fruity, Pineapple, Sweet
Suggested Uses: Alcoholic Beverages, Apple, Apricot, Dairy Products, Hard Fruits, Kiwi, Peach, Pineapple, Soft Fruits, Tropical Fruits
Grau Aromatics :METHYL-iso-BUTYRATE
NI, Kosher
Penta :methyl isobutyrate
Penta :methyl isobutyrate
natural
SAFC Global® :Methyl isobutyrate
≥99%, Kosher
Odor:  floral; fruity
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		fruity floral apple pineapple
odor description:
Etherial, diffusive, fruity, sweet and tutti-frutti
Mosciano, Gerard P&F 19, No. 5, 79, (1994)
taste description:
at 35.00 ppm.  		Sweet, etherial, fruity and juicy fruit
Mosciano, Gerard P&F 19, No. 5, 79, (1994)
properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.88400 to 0.88800 @ 25.00 °C.
pounds per gallon - calc. : 7.356 to 7.389
refractive index :1.38200 to 1.38600 @ 20.00 °C.
melting point : -85.00 to -84.00 °C. @ 760.00 mm Hg
boiling point : 91.00 to 93.00 °C. @ 760.00 mm Hg
boiling point : 38.00 to 39.00 °C. @ 100.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :49.30000 mm/Hg @ 25.00 °C.
vapor density :3.5 ( Air = 1 )
flash point : 38.00  °F.  TCC  ( 3.33 °C. )
logP (o/w) : 1.28
safety :
most important hazard(s) :Xi - Irritant
  R 11 - Highly 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 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    16000.00  mg/kg
(Patty, 1982)

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Inhalation-Mouse  25500.00  mg/m3/2H
  
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :20.00 (μg/capita/day)
 
recommendation for methyl isobutyrate fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for methyl isobutyrate flavor usage levels up to :
  200.0000 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
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1237
 
WGK Germany :3
 
 
 
 
methyl 2-methylpropanoate
(EINECS) number :208-929-5
RTECS :NQ5425000 for cas# 547-63-7
chemidplus :000547637
EPA Substance Registry Services :547-63-7
dtp/nci :126780
references :
 
methyl 2-methylpropanoate
fl. number :09.412
jecfa number :185
NIST Chemistry WebBook :3252082125
pubchem :154341
Flavornet :547-63-7
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
isobutyric acid methyl ester
 methyl 2-methyl propanoate
 methyl 2-methyl propionate
 methyl 2-methylpropanoate
 methyl isobutanoate
2-methyl propanoic acid methyl ester
soluble in :
 alcohol
 water, 9270 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetaldehydeFL
 acetaldehyde diisoamyl acetalFL/FR
 amyl 2-methyl butyrateFL/FR
 amyl formateFL/FR
 amyl heptanoateFL/FR
 amyl isobutyrateFL/FR
 amyl isovalerateFL/FR
isoamyl valerateFL/FR
 apple ketalFL/FR
 benzyl isovalerateFL/FR
 benzyl methyl etherFL/FR
 benzyl propionateFL/FR
 berry pentadienoateFL/FR
isobutyl acetateFL/FR
isobutyl formateFL/FR
 butyl heptanoateFL/FR
 butyl isovalerateFL/FR
isobutyl isovalerateFL/FR
isobutyl propionateFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl isovalerateFL/FR
alpha-damasconeFL/FR
gamma-damasconeFR
3-decen-2-oneFL/FR
 diethyl 1-malateFL
 ethyl acetateFL/FR
2-ethyl butyl acetateFL/FR
2-ethyl butyraldehydeFL
 ethyl decanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl pyruvateFL/FR
 ethyl salicylateFL/FR
 ethyl valerateFL/FR
 fruity ketalFL/FR
 geranyl isovalerateFL/FR
 geranyl methyl ethyl acetateFL/FR
2-heptenoic acidFL
 heptyl 2-methyl butyrateFL
(Z)-3-hexen-1-al diethyl acetalFL/FR
(E)-2-hexen-1-al dimethyl acetalFL
(Z)-3-hexen-1-al dimethyl acetal 
(Z)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl butyrateFL/FR
 hexyl formateFL/FR
 hexyl isobutyrateFL/FR
 marine formateFR
 methyl 2-methyl butyrateFL/FR
 methyl acetateFL
2-methyl allyl butyrateFL
 methyl butyrateFL
 methyl citronellateFL/FR
 methyl ethyl ketoneFL
 methyl isovalerateFL/FR
S-(methyl thio) hexanoateFL
2-methyl valeraldehydeFL
 methyl valerateFL/FR
 nonyl isovalerateFL/FR
2-pentanoneFL/FR
(E)-2-penten-1-alFL/FR
(Z)-2-penten-1-olFL/FR
isopropyl acetateFL/FR
isopropyl butyrateFL/FR
 propyl heptanoateFL/FR
 propyl isovalerateFL/FR
isopropyl isovalerateFL/FR
isopropyl propionateFL/FR
potential uses :
 apple
 apricot
 banana
 date
 fruit juicy fruit
 grape
 kiwi
 peach
 pear
 pineapple
 strawberry
 wine
natural occurrence in :    note
 apple juice  
 banana  
data pagechampaca concrete @ trace% S
 grape  
 kiwi fruit S
 melon  
 pineapple  
 strawberry juice  

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