chempirical

Furaneol

C6H8O3CAS 3658-77-3128.13 g/mol

Open in Covalent MOL file
HOOO
AlkeneEtherKetone

Properties

Molecular formula
C6H8O3
Molar mass
128.13 g/mol
Exact mass
128.0473 Da
Melting point
70 °C
logP
0.76Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
3658-77-3
SMILES
CC1=C(O)C(=O)C(C)O1
InChIKey
INAXVXBDKKUCGI-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3

Weigh it out

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

Names and synonyms

13 names · show all
  • 3(2H)-Furanone, 4-hydroxy-2,5-dimethyl-
  • 4-Hydroxy-2,5-dimethyl-3(2H)-furanone
  • 2,5-Dimethyl-4-hydroxy-3(2H)-furanone
  • 2,5-Dimethyl-4-hydroxy-2,3-dihydrofuran-3-one
  • 4-Hydroxy-2,5-dimethyl-2H-furan-3-one
  • 2,5-Dimethyl-4,5-dihydrofuran-3-ol-4-one
  • 4-Hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one
  • 2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran
  • Alletone
  • Pineapple ketone
  • 4-Hydroxy-2,5-Dimethyl-3-oxo-2,3-dihydrofuran
  • 4-Hydroxy-2,5-dimethyl-3-furanone
  • 2,5-Dimethyl-4-hydroxy-3-oxo-(2H)-furan

Work with Furaneol

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,5-Dimethyl-4-methoxy-3(2H)-furanone4077-47-855 % similar 5-Ethyl-4-hydroxy-2-methyl-3(2H)-furanone27538-09-655 % similar Homofuraneol27538-10-955 % similar 4-Acetoxy-2,5-dimethyl-3(2H)furanone4166-20-552 % similar 4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butanoate114099-96-643 % similar (2S)-2-(Acetyloxy)propanoic acid6034-46-438 % similar 4-Hydroxy-5-methyl-3(2H)-furanone19322-27-135 % similar D-Lactide13076-17-034 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Glycidyl acrylate106-90-1 Ketopantolactone13031-04-4 2,2-Dimethylsuccinic anhydride17347-61-4 2,5-Bis(hydroxymethyl)furan1883-75-6 Adipic anhydride2035-75-8 Sotolon28664-35-9 Ethyl (2E)-4-oxo-2-butenoate2960-66-9 Dihydro-4-methyl-2H-pyran-2,6(3H)-dione4166-53-4

Elsewhere

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