2,4-Hexanedione

C₆H₁₀O₂CAS 3002-24-2114.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₀O₂
Molar mass: 114.14 g/mol
Exact mass: 114.0681 Da
Density: 0.9633 g/mL (at 15.6 °C)
Melting point: 197–198 °C
Boiling point: 160 °C
logP: 0.94Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Identifiers

CAS number

3002-24-2

SMILES

CCC(=O)CC(C)=O

InChIKey

NDOGLIPWGGRQCO-UHFFFAOYSA-N

InChI

InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3

Weigh it out

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

Names and synonyms

2 names

Propionylacetone
NSC 88937

Work with 2,4-Hexanedione

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

3,5-Heptanedione7424-54-665 % similar Butanone78-93-357 % similar 3-Pentanone96-22-055 % similar 6-Methyl-2,4-heptanedione3002-23-152 % similar 3,6-Octanedione2955-65-950 % similar Succinylacetone51568-18-448 % similar Methyl 3-oxopentanoate30414-53-046 % similar Ethyl 3-oxopentanoate4949-44-445 % similar

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

Same formula

2,2-Dimethylbut-3-enoic acid10276-09-2 4-Methyl-2-pentenoic acid10321-71-8 Allyl glycidyl ether106-92-3 1,5-Hexadiene-3,4-diol1069-23-4 Hexanedial1072-21-5 Hexane-2,5-dione110-13-4 β-Methyl-δ-valerolactone1121-84-2 2-Hexenoic acid1191-04-4

Elsewhere

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