chempirical

2,3-Heptanedione

C7H12O2CAS 96-04-8128.17 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C7H12O2
Molar mass
128.17 g/mol
Exact mass
128.0837 Da
Density
0.9241 g/mL (at 20 °C)
Boiling point
46 °C (at 13 Torr)
logP
1.33Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
96-04-8
SMILES
CCCCC(=O)C(C)=O
InChIKey
FJPGAMCQJNLTJC-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3

Weigh it out

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

Names and synonyms

4 names
  • Acetylvaleryl
  • Valerylacetyl
  • NSC 31668
  • Heptan-2,3-dione

Work with 2,3-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

2,3-Hexanedione3848-24-674 % similar Acetylpropionyl600-14-652 % similar 2-Hexanone591-78-650 % similar 5-Nonanone502-56-748 % similar Dihydrojasmone1128-08-144 % similar 3-Heptanone106-35-443 % similar Valeric acid109-52-443 % similar 2-Heptanone110-43-043 % 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

PubChem CAS Common Chemistry NIST WebBook