3,6-Octanedione

C₈H₁₄O₂CAS 2955-65-9142.20 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₄O₂
Molar mass: 142.20 g/mol
Exact mass: 142.0994 Da
Melting point: 34–35 °C
Boiling point: 98 °C (at 14 Torr)
logP: 1.72Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Identifiers

CAS number

2955-65-9

SMILES

CCC(=O)CCC(=O)CC

InChIKey

CVZGUJMLZZTPKH-UHFFFAOYSA-N

InChI

InChI=1S/C8H14O2/c1-3-7(9)5-6-8(10)4-2/h3-6H2,1-2H3

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Names and synonyms

1 names

3,6-Octandione

Work with 3,6-Octanedione

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Pentanone96-22-073 % similar 3-Hexanone589-38-872 % similar 3-Heptanone106-35-465 % similar 3,5-Heptanedione7424-54-665 % similar 3-Octanone106-68-362 % similar 3-Dodecanone1534-27-659 % similar 3-Hexadecanone18787-64-959 % similar 3-Undecanone2216-87-759 % similar

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

Same formula

γ-Octalactone104-50-7 1-Methylcyclohexanecarboxylic acid1123-25-7 trans-4-Methylcyclohexanecarboxylic acid13064-83-0 Cypionic acid140-77-2 2,5-Dimethyl-3-hexyne-2,5-diol142-30-3 Cycloheptanecarboxylic acid1460-16-8 2,2,3,3-Tetramethylcyclopropanecarboxylic acid15641-58-4 3-Hexenyl acetate1708-82-3

Elsewhere

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