3,5-Heptanedione

C₇H₁₂O₂CAS 7424-54-6128.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₂O₂
Molar mass: 128.17 g/mol
Exact mass: 128.0837 Da
Density: 0.9445 g/mL (at 20 °C)
Melting point: 209–210 °C
Boiling point: 172–173 °C (at 711 Torr)
logP: 1.33Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Identifiers

CAS number

7424-54-6

SMILES

CCC(=O)CC(=O)CC

InChIKey

DGCTVLNZTFDPDJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3

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Names and synonyms

1 names

Dipropionylmethane

Work with 3,5-Heptanedione

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 2,4-Hexanedione3002-24-265 % similar 3,6-Octanedione2955-65-965 % similar Methyl 3-oxopentanoate30414-53-057 % similar 3-Hexanone589-38-855 % similar Bromomethyl ethyl ketone816-40-055 % similar Ethyl 3-oxopentanoate4949-44-454 % similar 3-Dodecanone1534-27-652 % similar

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

Same formula

3,3-Diethoxy-1-propyne10160-87-9 2-Ethoxy-3,4-dihydro-2H-pyran103-75-3 γ-Heptalactone105-21-5 Isobutyl acrylate106-63-8 6-Heptenoic acid1119-60-4 Cyclopentaneacetic acid1123-00-8 Prenyl acetate1191-16-8 2,2-Dimethyltetrahydropyran-4-one1194-16-7

Elsewhere

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