chempirical

Hexane-2,5-dione

C6H10O2CAS 110-13-4114.14 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C6H10O2
Molar mass
114.14 g/mol
Exact mass
114.0681 Da
Density
0.971 g/mL (at 20 °C)
Melting point
−5.5 °C
Boiling point
194 °C
logP
0.94Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
110-13-4
SMILES
CC(=O)CCC(C)=O
InChIKey
OJVAMHKKJGICOG-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3

Weigh it out

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

Names and synonyms

9 names
  • 2,5-Hexanedione
  • α,β-Diacetylethane
  • 1,2-Diacetylethane
  • Acetonylacetone
  • Diacetonyl
  • 2,5-Dioxohexane
  • 2,5-Diketohexane
  • NSC 7621
  • 4-Acetyl-2-butanone

Work with Hexane-2,5-dione

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-Pentanone107-87-965 % similar Levulinic acid123-76-263 % similar 4-Hydroxy-2-butanone590-90-961 % similar 4-Chloro-2-butanone6322-49-261 % similar Acetylacetone123-54-660 % similar 2-Hexanone591-78-658 % similar Methyl levulinate624-45-357 % similar 5-Hydroxy-2-pentanone1071-73-455 % 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 β-Methyl-δ-valerolactone1121-84-2 2-Hexenoic acid1191-04-4 2-Methyl-tetrahydropyran-4-one1193-20-0

Elsewhere

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