3,4-Hexanedione

C₆H₁₀O₂CAS 4437-51-8114.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₀O₂
Molar mass: 114.14 g/mol
Exact mass: 114.0681 Da
Density: 0.941 g/mL (at 21 °C)
Melting point: −10 °C
Boiling point: 130 °C
logP: 0.94Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Identifiers

CAS number

4437-51-8

SMILES

CCC(=O)C(=O)CC

InChIKey

KVFQMAZOBTXCAZ-UHFFFAOYSA-N

InChI

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

Bipropionyl
NSC 23255

Work with 3,4-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

Acetylpropionyl600-14-661 % similar α-Ketobutyric acid600-18-058 % similar Ethyl 2-oxobutanoate15933-07-050 % similar Sodium 2-oxobutyrate2013-26-550 % similar 3-Pentanone96-22-050 % similar 3,6-Octanedione2955-65-944 % similar 3,5-Heptanedione7424-54-644 % similar Butanone78-93-344 % 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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