Acetoin Structure

Acetoin

  • Product NameAcetoin
  • CAS513-86-0
  • CBNumberCB2492258
  • MFC4H8O2
    Lewis structure
  • MW88.11
  • EINECS208-174-1
  • MDL NumberMFCD00004521
  • MOL File513-86-0.mol
  • MSDS FileSDS

Chemical Properties

Melting point 15 °C (monomer)
Boiling point 148 °C(lit.)
Density  1.013 g/mL at 25 °C(lit.)
vapor pressure  86hPa at 20℃
FEMA  2008 | ACETOIN
refractive index  n20/D 1.417(lit.)
FLAVIS Number 07.051 | 3-Hydroxybutan-2-one
Flash point 123 °F
storage temp.  2-8°C
solubility  All forms are miscible with water, alcohol, Propylene glycol, Glycerine and common flavor materials. Poorly soluble in hydrocarbons.
pka 13.21±0.20(Predicted)
form  Liquid (Monomer) or Powder or Crystals (Dimer)
color  Pale yellow to green-yellow or white to yellow
Odor Intensely creamy-fatty-buttery, penetrating odor, yet milder and less “quinone’’-like than Diacetyl, not as sharp or volatile. Pleasant in extreme dilution.
biological source synthetic
Odor Type buttery
Water Solubility  H2O: 0.1g/mL, clear
Merck  14,64
JECFA Number 405
BRN  385636
Henry's Law Constant 3.1×100 mol/(m3Pa) at 25℃, Wu et al. (2022)
Stability Hygroscopic
Major Application flavors and fragrances
Cosmetics Ingredients Functions PERFUMING
InChI 1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
InChIKey ROWKJAVDOGWPAT-UHFFFAOYSA-N
SMILES CC(O)C(C)=O
LogP 0.1 at 25℃
CAS DataBase Reference 513-86-0(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS) ACETOIN
FDA 21 CFR 182.60
EWG's Food Scores 1
FDA UNII BG4D34CO2H
NIST Chemistry Reference 2-Butanone, 3-hydroxy-(513-86-0)
EPA Substance Registry System 2-Butanone, 3-hydroxy- (513-86-0)
UNSPSC Code 77101502
NACRES NA.24

Safety

Symbol(GHS) GHS hazard pictogramsGHS hazard pictograms
Signal wordDanger
Hazard statements H226-H318
Precautionary statements P210-P233-P240-P241-P280-P305+P351+P338
Hazard Codes  Xi,F
Risk Statements  10-36/38-38-11
Safety Statements  26-36-36/37
RIDADR  UN 2621
WGK Germany  1
RTECS  EL8790000
TSCA  TSCA listed
HazardClass  3
PackingGroup  III
HS Code  29144090
Storage Class 4.1B - Flammable solid hazardous materials
Hazard Classifications Eye Irrit. 2
Flam. Sol. 2
Skin Irrit. 2
Hazardous Substances Data 513-86-0(Hazardous Substances Data)
Toxicity skn-rbt 500 mg/24H MOD CNREA8 33,3069,73
NFPA 704:
2
1 0

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