3-Methyl-3-buten-2-one
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
Hazards
Danger
- H225 Highly Flammable liquid and vapor100% of notifiers
- H301 Toxic if swallowed100% of notifiers
- H310 Fatal in contact with skin32.3% of notifiers
- H311 Toxic in contact with skin67.7% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H330 Fatal if inhaled69.2% of notifiers
- H335 May cause respiratory irritation99.2% of notifiers
Aggregated from 130 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
814-78-8SMILES
C=C(C)C(C)=OInChIKey
ZGHFDIIVVIFNPS-UHFFFAOYSA-NInChI
InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3Weigh 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
Dimethylbutadiene513-81-550 % 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
Tanimoto similarity of circular fingerprints over the whole catalogue.