acetyl isobutyryl
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IUPAC name :4-methylpentane-2,3-dione
InChI :InChI=1/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3
InChIKey :JENYBWHRLYZSSZ-UHFFFAOYAP
SMILES :CC(C)C(=O)C(=O)C
cas number :7493-58-5
(EINECS) number :231-328-4
fema number :2730
coe number :2043
jecfa number :411
fl. number :07.063
molar refractivity :29.86 ± 0.3 cm3
parachor :278.3 ± 4.0 cm3
index of refraction :1.403 ± 0.02
surface tension :26.9 ± 3.0 dyne/cm
density :0.934 ± 0.06 g/cm3
polarizability :11.83 ± 0.5 10-24cm3
XlogP : 0.30
XlogP3-AA : 0.60
molecular weight : 114.1424000 (IUPAC)
formula :C6 H10 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Nanjing :4-methyl-2,3-pentanedione
orders in chinese.
Penta :acetyl isobutyryl
organoleptics :
odor type :buttery
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		sweet fruity buttery creamy fatty
odor description:
Sweet, fruity, buttery, creamy, with a brown fatty nuance
Mosciano, Gerard P&F 17, No. 3, 57, (1992)
taste description:
at 80.00 ppm.  		Sweet, creamy, fruity, buttery, with a cooked estry nuance
Mosciano, Gerard P&F 17, No. 3, 57, (1992)
properties :
appearence :pale yellow to yellow clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : -2.40 °C. @ 760.00 mm Hg
boiling point : 116.00 °C. @ 760.00 mm Hg
flash point : 84.00  °F.  TCC  ( 28.89 °C. )
logP (o/w) : -0.45
safety :
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) :0.30 (μg/capita/day)
 
recommendation for acetyl isobutyryl fragrance usage levels up to :
  0.1000 % in the fragrance concentrate.
recommendation for acetyl isobutyryl flavor usage levels up to :
  80.0000 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
 
 
 
 
4-methylpentane-2,3-dione
(EINECS) number :231-328-4
chemidplus :007493585
EPA Substance Registry Services :7493-58-5
dtp/nci :31666
references :
 
4-methylpentane-2,3-dione
fl. number :07.063
jecfa number :411
NIST Chemistry WebBook :1633914555
pubchem :166638
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 :
 acetyl isobutyryl
4-methyl pentane-2,3-dione
4-methyl-2,3-pentane dione
 methyl isopropyl diketone
4-methylpentane-2,3-dione
isopropyl methyl diketone
Similar Products:    note
 acetyl butyryl
3-methylpentane-2,4-dione
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetoinFL/FR
 acetoin acetateFL/FR
 acetyl butyrylFL/FR
 acetyl isovalerylFL
 acetyl nonyrylFL/FR
 acetyl propionylFL/FR
 allyl cyclohexyl hexanoateFL/FR
 allyl methyl trisulfideFL
 allyl nonanoateFL/FR
6-amyl-alpha-pyroneFL/FR
 benzyl lactateFL/FR
 benzyl octanoateFL/FR
 benzylidene acetoneFL
isobutyl benzyl carbinolFL/FR
 butyl butyryl lactateFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
 butyl octanoateFL/FR
 butyl undecylenateFL/FR
isobutyl undecylenateFL/FR
 butyric acidFL
2-oxobutyric acidFL
isobutyric acidFL
 butyroinFL
gamma-butyrolactoneFL/FR
 cinnamyl benzoateFL/FR
 coconut absoluteFL/FR
 coconut decanoneFR
 coffee furanoneFL
 creamy lactoneFL/FR
 dairy lactoneFL/FR
delta-decalactoneFL/FR
gamma-decalactoneFL/FR
6-decenoic acidFL
9-decenoic acidFL/FR
 decyl propionateFL/FR
 diacetylFL
 diacetyl trimerFL
5,5-dibutyl dihydrofuran-2(3H)-oneFL
1,2-dimethoxybenzeneFL/FR
alpha,alpha-dimethyl anisyl acetoneFL/FR
delta-dodecalactoneFL/FR
delta-2-dodecenolactoneFL/FR
 ethyl lactateFL/FR
 ethyl palmitateFL/FR
2-ethyl pyrazineFL/FR
 ethyl undecanoateFL/FR
 ethyl undecylenateFL/FR
 ethyl vanillinFL/FR
 ethyl vanillin isobutyrateFL/FR
 ethyl vanillin propylene glycol acetalFL/FR
 farnesyl acetoneFL/FR
laevo-glutamineCS
 heptanal 2,3-butane diol acetalFL
2,3-heptane dioneFL/FR
3-heptanoneFL/FR
(Z)-4-hepten-1-alFL/FR
(Z)-4-hepten-1-al diethyl acetalFL/FR
(Z)-4-hepten-1-olFL/FR
(E)-2-hepten-1-yl acetateFL/FR
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
3,4-hexane dioneFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
 jasmin pyranoneFL/FR
 levulinic acidFL
 linalyl butyrateFL/FR
 massoia lactoneFL
 methionalFL
 methyl (Z)-5-octenoateFL
 methyl 2-thiofuroateFL
3-methyl butyl 2-furyl butyrateFL
6-methyl coumarinFL
2-methyl heptanoic acidFL/FR
 methyl laurateFL/FR
4-methyl octanoic acidFL
3-(methyl thio) hexanalFL
3-methyl-2-cyclopenten-1-oneFL
3-(5-methyl-2-furyl) butanalFL
 mint lactoneFL/FR
delta-nonalactoneFL/FR
gamma-nonalactoneFL/FR
2-nonanolFL/FR
1-nonen-3-olFL/FR
2,4-octadien-1-olFL/FR
gamma-octalactoneFL/FR
(Z)-3-octen-1-olFL/FR
3-octen-2-olFL/FR
1-octen-3-yl butyrateFL/FR
 octyl 2-furoateFL
 octyl butyrateFL/FR
 octyl heptanoateFL/FR
 octyl isobutyrateFL/FR
(E)-2-pentenoic acidFL
 petal pyranoneFL/FR
 prenyl isobutyrateFL/FR
 sodium 4-methyl-2-oxovalerateFL
 strawberry furanone acetateFL/FR
delta-tetradecalactoneFL/FR
3-tetrahydrothiophenoneFL
(E,E)-2,4-undecadien-1-alFL
delta-undecalactoneFL/FR
gamma-undecalactoneFL/FR
 undecanoic acidFL/FR
 valeraldehyde diethyl acetalFL
isovaleraldehyde diethyl acetalFL/FR
 vanilla oleoresinFL/FR
 vanillic acidFL/FR
 vanillinFL/FR
 vanillyl acetateFL/FR
 vanillyl alcoholFL/FR
 vanillyl isobutyrateFL/FR
 vanillylidene acetoneFL/FR
 waxy lactoneFL/FR
potential uses :
 banana
 butter
 cream
 nut
natural occurrence in :    note
 found in nature  

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