isoamyl acetoacetate
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IUPAC name :3-methylbutyl 3-oxobutanoate
InChI :InChI=1/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3
InChIKey :XHRGPLDMNNGHCX-UHFFFAOYAJ
SMILES :CC(C)CCOC(=O)CC(=O)C
cas number :2308-18-1
(EINECS) number :218-991-5
fema number :3551
coe number :227
jecfa number :598
fl. number :09.401
molar refractivity :45.50 ± 0.3 cm3
parachor :417.3 ± 4.0 cm3
index of refraction :1.424 ± 0.02
surface tension :30.1 ± 3.0 dyne/cm
density :0.967 ± 0.06 g/cm3
polarizability :18.04 ± 0.5 10-24cm3
XlogP : 2.10
XlogP3 : 1.60
molecular weight : 172.2215400 (IUPAC)
formula :C9 H16 O3
NMR Predictor :Predict
 
 
export tariff code :2918.99.2090
fda reg :172.515
Suppliers :
Bedoukian Research :ISOAMYL ACETOACETATE
≥98.0% (sum of isomers), Kosher
Odor:  sweet, ethereal, fruity, ripe banana
Can be used for a pleasant,sweet, fruity topnote in fragrances for shampoos, body lotions, etc.
Flavor:  fruity
For a subtle, fruity note in banana, pear or mango compositions
Inoue :isoAMYL ACETOACETATE
Penta :isoamyl acetoacetate
SAFC Global® :Isoamyl acetoacetate
organoleptics :
odor type :ethereal
odor strength :medium
odor description:
at 100.00 %.  		ethereal sweet wine green fermented
taste description:
green apple
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.95600 to 0.96400 @ 25.00 °C.
pounds per gallon - calc. : 7.955 to 8.021
refractive index :1.42600 to 1.43000 @ 20.00 °C.
boiling point : 89.00 to 91.00 °C. @ 6.00 mm Hg
boiling point : 222.00 to 224.00 °C. @ 760.00 mm Hg
flash point : 215.00  °F.  TCC  ( 101.67 °C. )
logP (o/w) : 2.13
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
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 36/39 - Wear suitable clothing and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
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) :ND (μg/capita/day)
 
recommendation for isoamyl acetoacetate fragrance usage levels up to :
  6.0000 % in the fragrance concentrate.
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
 
WGK Germany :1
 
 
 
 
3-methylbutyl 3-oxobutanoate
(EINECS) number :218-991-5
chemidplus :002308181
EPA Substance Registry Services :2308-18-1
references :
 
3-methylbutyl 3-oxobutanoate
fl. number :09.401
jecfa number :598
NIST Chemistry WebBook :3289577801
pubchem :197564
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
isoamyl 3-ketobutyrate
isoamyl beta-ketobutyrate
3-methyl butyl 3-oxobutanoate
3-methyl butyl acetoacetate
3-methyl butyl beta-ketobutyrate
3-methylbutyl 3-oxobutanoate
isopentyl 3-oxobutanoate
isopentyl acetoacetate
isopentyl beta-ketobutyrate
Similar Products:    note
 amyl acetoacetate
para-anisyl acetoacetate
 benzyl acetoacetate
 bergamot acetoacetate
 butyl acetoacetate
isobutyl acetoacetate
 cinnamyl acetoacetate
 cyclohexyl acetoacetate
 dodecyl acetoacetate
 ethyl 2-ethyl acetoacetate
 ethyl acetoacetate
 geranyl acetoacetate
 heptyl acetoacetate
(Z)-3-hexen-1-yl acetoacetate
 hexyl acetoacetate
 jasmin acetoacetate
laevo-menthyl acetoacetate
 methyl acetoacetate
 spicy acetoacetate
soluble in :
 alcohol
 oils
insoluble in :
 water
potential blenders :    note
 allyl isovalerateFL/FR
 allyl nonanoateFL/FR
 allyl salicylateFR
 amyl acetateFL/FR
isoamyl acetateFL/FR
 amyl butyrateFL/FR
 amyl heptanoateFL/FR
isoamyl hexanoateFL/FR
isoamyl isobutyrateFL/FR
isoamyl laurateFL/FR
 amyl octanoateFL/FR
isoamyl propionateFL/FR
isoamyl tiglateFL/FR
2-amyl-5 or 6-keto-1,4-dioxaneFL
 banana notes 
 benzaldehyde dimethyl acetalFL/FR
 butyl acetateFL/FR
isobutyl acetoacetateFL/FR
isobutyl alcoholFL
 butyl angelateFL/FR
 butyl anthranilateFL/FR
 butyl hexanoateFL/FR
 butyl undecylenateFL/FR
isobutyraldehyde propylene glycol acetalFL
 clary sage concreteFL/FR
 cognac oil greenFL/FR
 cognac oil whiteFL/FR
 cyclohexyl formateFL/FR
 cyclohexyl propionateFL/FR
 diethyl 1-malateFL
 diethyl laevo-tartrateFL
 diethyl malateFL
 diethyl maleateFL
 diethyl sebacateFL/FR
 dimethyl anthranilateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl aconitateFL
2-ethyl butyl acetateFL/FR
 ethyl chrysanthemateFR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
2-ethyl-4-butanolFL/FR
 farnesyl acetoneFL/FR
 furfuryl acetateFL/FR
 furfuryl propionateFL
 geranyl acetoacetateFL/FR
 heptanalFL/FR
(Z)-3-hepten-1-yl acetateFL/FR
2-hexanolFL/FR
(E)-2-hexen-1-alFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl phenyl acetateFL/FR
 linalyl butyrateFL/FR
 methyl (E)-2-hexenoateFL
 methyl 4-methyl valerateFL
 methyl decanoateFL/FR
 methyl hydrocinnamateFL/FR
 methyl nonanoateFL
2-methyl-1-butanolFL/FR
 opoponax oilFL/FR
 opoponax resinoidFR
2-pentanoneFL/FR
 phenethyl hexanoateFL/FR
 phenethyl senecioateFL/FR
 prenyl acetateFL/FR
isopropyl acetateFL/FR
 propyl heptanoateFL/FR
isopropyl octanoateFL/FR
 rose oilFL/FR
 sorbyl butyrateFL/FR
 sorbyl propionateFL/FR
 terpinyl cinnamateFL/FR
potential uses :
 apple
 green
 herbal
 sweet
natural occurrence in :    note
 not found in nature  

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