Furaneol

C₆H₈O₃CAS 3658-77-3128.13 g/mol

Open in Covalent MOL file

Alkene Ether Ketone

Properties

Molecular formula: C₆H₈O₃
Molar mass: 128.13 g/mol
Exact mass: 128.0473 Da
Melting point: 70 °C
Boiling point: 216 °C
pKa: 8.56 (20 °C)
Water solubility: 315 g/L (25 °C)
logP: 0.76Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed28.5% of notifiers
H317 May cause an allergic skin reaction80.1% of notifiers
H319 Causes serious eye irritation71.7% of notifiers

Aggregated from 1,843 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P501

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 Boiling point under vacuumAt any pressure, from its normal boiling point 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-Butyroxy-2,5-dimethyl-3(2H)-furanone114099-96-643 % similar (2S)-2-(Acetyloxy)propanoic acid6034-46-438 % similar (S)-(-)-2-Methoxypropionic acid23953-00-638 % similar 4-Hydroxy-5-methyl-3(2H)-furanone19322-27-135 % 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

PubChem CAS Common Chemistry NIST WebBook Wikipedia