chempirical

Geranylacetone

C13H22OCAS 3796-70-1194.32 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C13H22O
Molar mass
194.32 g/mol
Exact mass
194.1671 Da
Density
0.8698 g/mL (at 20 °C)
Boiling point
126–128 °C (at 10 Torr)
logP
4.05Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
6

Identifiers

CAS number
3796-70-1
SMILES
CC(=O)CC/C=C(C)CCC=C(C)C
InChIKey
HNZUNIKWNYHEJJ-FMIVXFBMSA-N
InChI
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+

Weigh it out

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

Names and synonyms

9 names
  • 5,9-Undecadien-2-one, 6,10-dimethyl-, (5E)-
  • 5,9-Undecadien-2-one, 6,10-dimethyl-, (E)-
  • (5E)-6,10-Dimethyl-5,9-undecadien-2-one
  • trans-Geranylacetone
  • (E)-6,10-Dimethyl-5,9-undecadien-2-one
  • trans-6,10-Dimethyl-5,9-undecadien-2-one
  • (E)-Geranylacetone
  • 6,10-Dimethyl-(E)-5,9-undecadien-2-one
  • Ethanol, 2-(acetylsulfonyl)-, 1-acetate

Work with Geranylacetone

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

Farnesylacetone1117-52-8100 % similar Teprenone6809-52-5100 % similar 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one762-29-8100 % similar Sulcatone110-93-080 % similar Squalene111-02-469 % similar trans-Farnesol106-28-558 % similar Solanesol13190-97-158 % similar Geranylgeraniol24034-73-958 % similar

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

Same formula

Cyclohexyl ketone119-60-8 Dihydro-β-ionone17283-81-7 Theaspirane36431-72-8 6,10-Dimethyl-5,9-undecadien-2-one689-67-8

Elsewhere

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