Methyl vinyl ketone
C4H6O, 70.091 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₄H₆O
- Molecular weight
- 70.091 g/mol
- Exact mass
- 70.041865 g/mol
- IUPAC name
- but-3-en-2-one
- C=CC(C)=O
- InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
- FUSUHKVFWTUUBE-UHFFFAOYSA-N
Measured properties
Values somebody obtained from a sample and published. Where two sources report the same property they are both shown, in the units each used — a disagreement between them is information, and averaging it away would be inventing a number neither one gave.
- Boiling Point
- 179 °F at 760 mmHg (EPA, 1998)
- 81.4 °C
- Melting Point
- 20 °F (EPA, 1998)
- FP: 20 °F = -7 °C = 266 deg K
- Density
- 0.8407 to 0.8636 at 68 to 77 °F (EPA, 1998)
- 0.8636 at 20 °C/4 °C; 0.8407 at 25 °C/4 °C
- Solubility
- greater than or equal to 100 mg/mL at 72 °F (NTP, 1992)
- Easily sol in methanol, ethanol, ether, acetone, glacial acetic acid; slightly sol in hydrocarbons.
- Vapor Pressure
- 86 mmHg at 72 °F ; 276 mmHg at 124 °F; 661 mmHg at 167 °F (NTP, 1992)
- 83.9 [mmHg]
- LogP
- 0.117 (estimated)
- Flash Point
- 20 °F (EPA, 1998)
- 20 °F (-7 °C) (Closed cup)
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- Molecular weight
- 70.09 g/mol
- Exact mass
- 70.041864811 Da
- XLogP3
- 0.5
- Polar surface area
- 17.1 Ų
- Complexity
- 54
- H-bond donors
- 0
- H-bond acceptors
- 1
- logP
- 0.7614
- Topological polar surface area
- 17.07 Ų
- H-bond donors
- 0
- H-bond acceptors
- 1
- Rotatable bonds
- 1
- Molar refractivity
- 20.878 cm³/mol
- Fraction sp³ carbons
- 0.25
- QED drug-likeness
- 0.4161
What it is made of
Elements
Structure
- Heavy atoms, hydrogen excluded
- 5
- Total atoms, hydrogen included
- 11
- Rings
- 0
- Aromatic rings
- 0
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Ketone
Alkene
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The systematic name on this record is but-3-en-2-one.
The sources also call it 3-Buten-2-one, Vinyl methyl ketone, Methylene acetone, 2-Butenone, Acetyl ethylene, Methylvinylketon, 1-Buten-3-one, Methyl ethenyl ketone, 3-Butene-2-one, Methylvinyl ketone.
Structurally related
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as Methyl vinyl ketone. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
1,8-Diazabicyclo(5.4.0)undec-7-ene
used as a reactant
C₉H₁₆N₂, 152.241 g/mol.
1,3,5-Trichloro-2-iodobenzene
used as a reactant
C₆H₂Cl₃I, 307.345 g/mol.
1,5-Diazabicyclo(4.3.0)non-5-ene
used as a reactant
C₇H₁₂N₂, 124.187 g/mol.
1,3-Di-n-butyl-6-thioxanthine
used as a reactant
C₁₃H₂₀N₄OS, 280.397 g/mol.
1,3-Di-n-butyl-7-(3-oxobutyl)-6-thioxanthine
formed as a product
C₁₇H₂₆N₄O₂S, 350.488 g/mol.
Where these values came from
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.