chempirical

3-Methyl-3-buten-2-one

C5H8OCAS 814-78-884.12 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C5H8O
Molar mass
84.12 g/mol
Exact mass
84.0575 Da
Density
0.8527 g/mL (at 20 °C)
Melting point
−54 °C
Boiling point
98 °C
logP
1.15Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
814-78-8
SMILES
C=C(C)C(C)=O
InChIKey
ZGHFDIIVVIFNPS-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3

Weigh it out

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

Names and synonyms

7 names
  • 3-Buten-2-one, 3-methyl-
  • Isopropenyl methyl ketone
  • 2-Methyl-1-buten-3-one
  • Methyl isopropenyl ketone
  • 3-Methylene-2-butanone
  • Propen-2-yl methyl ketone
  • NSC 24150

Work with 3-Methyl-3-buten-2-one

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

Diacetyl431-03-850 % similar Methacrylic anhydride760-93-045 % similar Methacrylic acid79-41-445 % similar Methacryloyl chloride920-46-745 % similar Methyl methacrylate80-62-642 % similar Poly(methyl methacrylate)9011-14-742 % similar Zinc methacrylate13189-00-940 % similar Polyethylene glycol dimethacrylate25852-47-540 % similar

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

Same formula

3-Pentyn-1-ol10229-10-4 3-Methyl-2-butenal107-86-8 3,4-Dihydropyran110-87-2 2-Methylbut-3-yn-2-ol115-19-5 Cyclopentanone120-92-3 3-Cyclopenten-1-ol14320-38-8 (E)-2-Pentenal1576-87-0 1-Penten-3-one1629-58-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook