Coffee furanone
Properties
- Molecular formula
- C5H8O2
- Molar mass
- 100.12 g/mol
- Exact mass
- 100.0524 Da
- Density
- 1.18–1.185 g/mL
- Boiling point
- 139 °C
- logP
- 0.36Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
Aggregated from 1,664 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501
Identifiers
CAS number
3188-00-9SMILES
CC1OCCC1=OInChIKey
FCWYQRVIQDNGBI-UHFFFAOYSA-NInChI
InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- 3(2H)-Furanone, dihydro-2-methyl-
- Dihydro-2-methyl-3(2H)-furanone
- 2-Methyltetrahydrofuran-3-one
- 2-Methyl-3-ketotetrahydrofuran
- Dihydro-2-methyl-3-furanone
- 2-Methyl-3-oxotetrahydrofuran
- 2-Methyl-2H-furan-3-one
- 2-Methyloxolan-3-one
- 2-Methyldihydrofuran-3(2H)-one
- 2-Methyldihydrofuran-3-one
- 2-Methyltetrahydrofuran-3-ketone
Work with Coffee furanone
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-Methyl-1,3-cyclohexanedione1193-55-142 % similar
2-Methyl-tetrahydropyran-4-one1193-20-040 % similar
2-Methyl-1,3-cyclopentanedione765-69-540 % similar
3-Methoxyoxan-4-one624734-17-438 % similar
D-Lactide13076-17-035 % similar
2,6-Dimethyl-3,5-heptanedione18362-64-635 % similar
L-Lactide homopolymer33135-50-135 % similar
Lactide4511-42-635 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.