Acetylpropionyl
Properties
- Molecular formula
- C5H8O2
- Molar mass
- 100.12 g/mol
- Exact mass
- 100.0524 Da
- Density
- 0.9571 g/mL (at 17 °C)
- Melting point
- −52 °C
- Boiling point
- 108 °C
- Flash point
- 18.9 °C (open cup)
- logP
- 0.55Crippen estimate
- Polar surface area
- 34.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H225 Highly Flammable liquid and vapor98.6% of notifiers
- H317 May cause an allergic skin reaction92% of notifiers
- H318 Causes serious eye damage91.8% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure91.9% of notifiers
Aggregated from 1,656 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P264+P265, P272, P280, P302+P352, P303+P361+P353, P305+P354+P338, P317, P319, P321, P333+P317, P362+P364, P370+P378, P403+P235, P501
Identifiers
CAS number
600-14-6SMILES
CCC(=O)C(C)=OInChIKey
TZMFJUDUGYTVRY-UHFFFAOYSA-NInChI
InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
2 names
- 2,3-Pentanedione
- NSC 7613
Work with Acetylpropionyl
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
3,4-Hexanedione4437-51-861 % similar
2,3-Hexanedione3848-24-657 % similar
2,3-Heptanedione96-04-852 % similar
α-Ketobutyric acid600-18-046 % similar
Diacetyl431-03-844 % similar
Butanone78-93-341 % similar
Ethyl 2-oxobutanoate15933-07-041 % similar
Sodium 2-oxobutyrate2013-26-541 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.