3-Methyl-3-penten-2-one
Properties
- Molecular formula
- C6H10O
- Molar mass
- 98.14 g/mol
- Exact mass
- 98.0732 Da
- Density
- 0.874 g/mL (at 15 °C)
- Melting point
- 158–160 °C
- Boiling point
- 136–138 °C
- logP
- 1.54Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H302 Harmful if swallowed72.4% of notifiers
- H312 Harmful in contact with skin51.9% of notifiers
- H315 Causes skin irritation99.4% of notifiers
- H319 Causes serious eye irritation99.4% of notifiers
- H331 Toxic if inhaled20.5% of notifiers
- H332 Harmful if inhaled51.9% of notifiers
- H335 May cause respiratory irritation98.7% of notifiers
Aggregated from 156 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
565-62-8SMILES
CC=C(C)C(C)=OInChIKey
ZAMCMCQRTZKGDX-UHFFFAOYSA-NInChI
InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- 3-Penten-2-one, 3-methyl-
- 2-Oxo-3-methyl-3-pentene
- 3-Methyl-2-penten-4-one
- NSC 75836
Work with 3-Methyl-3-penten-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
cis-α,β-Dimethylacrylic acid565-63-950 % similar
Tiglic acid80-59-150 % similar
Angelic anhydride94487-74-850 % similar
Methyl tiglate6622-76-046 % similar
Diacetyl431-03-844 % similar
3-Methyl-4-phenyl-3-buten-2-one1901-26-441 % similar
Ethyl tiglate5837-78-541 % similar
(Z)-3-Hexenyl tiglate67883-79-837 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.