Diketene
C₄H₄O₂·84.070 g/mol·CID 12661
IUPAC: 4-methylideneoxetan-2-one
Also known as: 674-82-8, 2-Oxetanone, 4-methylene-, 4-Methylene-2-oxetanone, Ketene, dimer, 3-Buteno-beta-lactone (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
84.070g/mol
Exact Mass
84.021129Da
Monoisotopic Mass
84.021129Da
XLogP
0.3
Polar Surface Area
26.3Ų
Complexity
104
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
2
Rotatable Bonds
0
Heavy Atoms
6
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 84.1 g/mol
MW ≤ 500
✓ 0.3
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H226Flammable liquid and vaporH332Harmful if inhaledH302Harmful if swallowedH315Causes skin irritationH318Causes serious eye damageH330Fatal if inhaledH331Toxic if inhaledH335May cause respiratory irritationH371May cause damage to organs
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₄H₄O₂
2H-furan-5-one
CID 10341 · 84.1 g/mol
but-2-ynoic acid
CID 68535 · 84.1 g/mol
3H-furan-2-one
CID 140765 · 84.1 g/mol
methyl prop-2-ynoate
CID 13536 · 84.1 g/mol
1,4-dioxine
CID 78968 · 84.1 g/mol
(Z)-but-2-enedial
CID 5323604 · 84.1 g/mol
(E)-but-2-enedial
CID 5287477 · 84.1 g/mol
but-3-ynoic acid
CID 137547 · 84.1 g/mol