acetoin acetate
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IUPAC name :3-oxobutan-2-yl acetate
InChI :InChI=1/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3
InChIKey :ZKPTYCJWRHHBOW-UHFFFAOYAT
SMILES :CC(C(=O)C)OC(=O)C
cas number :4906-24-5
fema number :3526
coe number :608
jecfa number :406
fl. number :09.186
molar refractivity :31.60 ± 0.3 cm3
parachor :298.0 ± 4.0 cm3
index of refraction :1.406 ± 0.02
surface tension :28.8 ± 3.0 dyne/cm
density :1.012 ± 0.06 g/cm3
polarizability :12.53 ± 0.5 10-24cm3
XlogP : 0.40
XlogP3-AA : 0.30
molecular weight : 130.1418000 (IUPAC)
formula :C6 H10 O3
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :unspecified

Suppliers :
Advanced Biotech :acetoin acetate
99% min. natural
Odor:  Acrid
Cargill :ACETOIN ACETATE
Kosher
Odor:  Creamy, Butter
Endeavour :3-Acetoxy-2-butanone
98%
Frutarom :2-ACETOXY-3-BUTANONE
≥98.00%, NI, Kosher
Odor:  Caramel, Creamy, Fruity, Nutty, Sweet
Suggested Uses: Chocolate, Dairy Products, Soft Fruits, Strawberry
Penta :2-acetoxy-3-butanone
Treatt :2-Acetoxy-3-butanone

organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in propylene glycol.  
pungent sweet creamy buttery
odor description:
at 5.00 %.  
Sweet, fruity, estry, chemical, pineapple, apple, banana with a ketonic nuance
Mosciano, Gerard P&F 23, No. 4, 33, (1998)
taste description:
at 100.00 ppm.  
Fruity body, fleshy, rumy, grape, winey
Mosciano, Gerard P&F 23, No. 4, 33, (1998)

properties :
appearence :colorless to pale yellow clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.02400 @ 25.00 °C.
refractive index :1.41700 @ 20.00 °C.
boiling point : 74.00 to 75.00 °C. @ 20.00 mm Hg
boiling point : 116.00 to 118.00 °C. @ 760.00 mm Hg
acid value : 0.50  max.  KOH/g
flash point : 150.00  °F.  TCC  ( 65.56 °C. )
logP (o/w) : 0.68
shelf life : 12.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.

safety :
most important hazard(s) :Xi - Irritant
  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 36/37/39 - Wear suitable clothing, gloves 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) :0.024 (μg/capita/day)
 
recommendation for acetoin acetate fragrance usage levels up to :
  0.3000 % in the fragrance concentrate.
recommendation for acetoin acetate flavor usage levels up to :
  100.0000 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
 
WGK Germany :1
 
 
 
 
3-oxobutan-2-yl acetate
chemidplus :004906245
EPA Substance Registry Services :4906-24-5

references :
 
3-oxobutan-2-yl acetate
fl. number :09.186
jecfa number :406
NIST Chemistry WebBook :3125406287
pubchem :10523978

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-acetoxy-2-butanone
2-acetoxy-3-butanone
 acetoyl acetate
 acetyl methyl carbinyl acetate
3-(acetyl oxy)-2-butanone
 amc acetate
2-butanon-3-yl acetate
3-oxobutan-2-yl acetate
3-hydroxy-2-butanone acetate

Similar Products:    note
 acetoin
 acetoin butyrate
 acetoin propylene glycol acetal

soluble in :
 alcohol
 water, very slightly

insoluble in :
 water

potential blenders :    note
 acetoinFL/FR
 acetyl butyrylFL/FR
 acetyl isobutyrylFL/FR
 acetyl isovalerylFL
 acetyl nonyrylFL/FR
 acetyl propionylFL/FR
 allyl methyl trisulfideFL
 allyl nonanoateFL/FR
6-amyl-alpha-pyroneFL/FR
 benzyl lactateFL/FR
 benzylidene acetoneFL
isobutyl benzyl carbinolFL/FR
 butyl butyryl lactateFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
 butyl octanoateFL/FR
 butyl undecylenateFL/FR
 butyric acidFL
2-oxobutyric acidFL
isobutyric acidFL
 butyroinFL
gamma-butyrolactoneFL/FR
 cinnamyl benzoateFL/FR
 coconut decanoneFR
 coffee furanoneFL
 creamy lactoneFL/FR
 dairy lactoneFL/FR
delta-decalactoneFL/FR
gamma-decalactoneFL/FR
6-decenoic acidFL
 diacetylFL
 diacetyl trimerFL
5,5-dibutyl dihydrofuran-2(3H)-oneFL
1,2-dimethoxybenzeneFL/FR
alpha,alpha-dimethyl anisyl acetoneFL/FR
2,3-dimethyl pyrazineFL/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
(Z)-4-hepten-1-alFL/FR
(Z)-4-hepten-1-al diethyl acetalFL/FR
(Z)-4-hepten-1-olFL/FR
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
3,4-hexane dioneFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
1-hydroxy-2-butanoneFL/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
 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
3-octen-2-olFL/FR
1-octen-3-yl butyrateFL/FR
 octyl 2-furoateFL
 octyl isobutyrateFL/FR
(E)-2-pentenoic acidFL
 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
 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 :
 apple
 butter
 chocolate cocoa
 cream
 pineapple

natural occurrence in :    note
 arctic bramble S
 chicken roasted chicken  
 cocoa S
 pawpaw  
 pineapple  
 wine red wine  

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