2,3-Hexanedione

C₆H₁₀O₂CAS 3848-24-6114.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₀O₂
Molar mass: 114.14 g/mol
Exact mass: 114.0681 Da
Density: 0.9353 g/mL (at 20 °C)
Boiling point: 128–130 °C
logP: 0.94Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Identifiers

CAS number

3848-24-6

SMILES

CCCC(=O)C(C)=O

InChIKey

MWVFCEVNXHTDNF-UHFFFAOYSA-N

InChI

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

Acetylbutyryl
NSC 31665

Work with 2,3-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

2,3-Heptanedione96-04-874 % similar Acetylpropionyl600-14-657 % similar Alpha-ketovaleric acid1821-02-950 % similar 2-Pentanone107-87-946 % similar Ethyl 2-oxopentanoate50461-74-045 % similar Diacetyl431-03-840 % similar Butyric anhydride106-31-038 % similar Butyric acid107-92-638 % 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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