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
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

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 :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.30 (μg/capita/day)
 
recommendation for acetyl isobutyryl usage levels up to :
  0.1000 % in the fragrance concentrate.
recommendation for acetyl isobutyryl 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 :
 methyl isopropyl diketone
4-methyl pentane-2,3-dione
4-methyl-2,3-pentane dione
4-methylpentane-2,3-dione
isopropyl methyl diketone

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 acetoin
 acetoin acetate
 acetyl butyryl
 acetyl isovaleryl
 acetyl nonyryl
 acetyl propionyl
 allyl cyclohexyl hexanoate
 allyl methyl trisulfide
 allyl nonanoate
6-amyl-alpha-pyrone
 benzyl lactate
 benzyl octanoate
 benzylidene acetone
isobutyl benzyl carbinol
 butyl butyryl lactate
 butyl lactate
 butyl laevo-lactate
 butyl octanoate
 butyl undecylenate
isobutyl undecylenate
 butyric acid
2-oxobutyric acid
isobutyric acid
 butyroin
gamma-butyrolactone
 cinnamyl benzoate
 coconut absolute
 coconut decanone
 coffee furanone
 creamy lactone
 dairy lactone
delta-decalactone
gamma-decalactone
6-decenoic acid
9-decenoic acid
 decyl propionate
 diacetyl
 diacetyl trimer
5,5-dibutyl dihydrofuran-2(3H)-one
1,2-dimethoxybenzene
alpha,alpha-dimethyl anisyl acetone
delta-dodecalactone
delta-2-dodecenolactone
 ethyl lactate
 ethyl palmitate
2-ethyl pyrazine
 ethyl undecanoate
 ethyl undecylenate
 ethyl vanillin
 ethyl vanillin isobutyrate
 ethyl vanillin propylene glycol acetal
 farnesyl acetone
laevo-glutamine
 heptanal 2,3-butane diol acetal
2,3-heptane dione
3-heptanone
(Z)-4-hepten-1-al
(Z)-4-hepten-1-al diethyl acetal
(Z)-4-hepten-1-ol
(E)-2-hepten-1-yl acetate
3-heptyl dihydro-5-methyl-2(3H)-furanone
3,4-hexane dione
(Z)-3-hexen-1-yl butyrate
 jasmin pyranone
 levulinic acid
 linalyl butyrate
 massoia lactone
 methional
 methyl (Z)-5-octenoate
 methyl 2-thiofuroate
3-methyl butyl 2-furyl butyrate
6-methyl coumarin
2-methyl heptanoic acid
 methyl laurate
4-methyl octanoic acid
3-(methyl thio) hexanal
3-methyl-2-cyclopenten-1-one
3-(5-methyl-2-furyl) butanal
 mint lactone
delta-nonalactone
gamma-nonalactone
2-nonanol
1-nonen-3-ol
2,4-octadien-1-ol
gamma-octalactone
(Z)-3-octen-1-ol
3-octen-2-ol
1-octen-3-yl butyrate
 octyl 2-furoate
 octyl butyrate
 octyl heptanoate
 octyl isobutyrate
(E)-2-pentenoic acid
 petal pyranone
 prenyl isobutyrate
 sodium 4-methyl-2-oxovalerate
 strawberry furanone acetate
delta-tetradecalactone
3-tetrahydrothiophenone
(E,E)-2,4-undecadien-1-al
delta-undecalactone
gamma-undecalactone
 undecanoic acid
 valeraldehyde diethyl acetal
isovaleraldehyde diethyl acetal
 vanilla oleoresin
 vanillic acid
 vanillin
 vanillyl acetate
 vanillyl alcohol
 vanillyl isobutyrate
 vanillylidene acetone
 waxy lactone

(odor and/or flavor) used in :
 banana
 butter
 cream
 nut

natural occurrence in :
found in nature



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Html Last modified 11/15/2009