Acetoin

C4H8O2CAS 513-86-088.11 g/mol

Open in Covalent MOL file
OOH
AlcoholKetone

Properties

Molecular formula
C4H8O2
Molar mass
88.11 g/mol
Exact mass
88.0524 Da
Density
0.9972 g/mL (at 17 °C)
Melting point
15 °C
Boiling point
148 °C
Flash point
41.1 °C
Water solubility
miscible
logP
-0.04Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Danger
Flammable (GHS02)Corrosive (GHS05)Irritant (GHS07)

Aggregated from 1,832 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P501

Identifiers

CAS number
513-86-0
SMILES
CC(=O)C(C)O
InChIKey
ROWKJAVDOGWPAT-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

17 names · show all
  • 2-Butanone, 3-hydroxy-
  • 3-Hydroxy-2-butanone
  • 2,3-Butanolone
  • Dimethylketol
  • γ-Hydroxy-β-oxobutane
  • Methanol, acetylmethyl-
  • Acetyl methyl carbinol
  • 2-Hydroxy-3-butanone
  • 1-Hydroxyethyl methyl ketone
  • 3-Hydroxybutanone
  • 3-Oxo-2-butanol
  • (±)-3-Hydroxybutan-2-one
  • (±)-Acetoin
  • DL-Acetoin
  • NSC 7609
  • 3-Hydroxyl-2-butanone
  • Acetoine

Work with Acetoin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

D-Lactic acid10326-41-748 % similar Poly[(+)-lactic acid]106989-11-148 % similar Polylactic acid26100-51-648 % similar Lactic acid50-21-548 % similar Lactic acid598-82-348 % similar L-Lactic acid79-33-448 % similar Methyl isopropyl ketone563-80-448 % similar 3-Methyl-2,4-pentanedione815-57-648 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Hydroxybutanal107-89-1 Butyric acid107-92-6 2-Butene-1,4-diol110-64-5 Propyl formate110-74-7 1,4-Dioxane123-91-1 Ethyl acetate141-78-6 1,4-Dioxane-D817647-74-4 2-Methylene-1,3-propanediol3513-81-3

Elsewhere

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