chempirical

Oct-1-en-3-one

C8H14OCAS 4312-99-6126.20 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C8H14O
Molar mass
126.20 g/mol
Exact mass
126.1045 Da
Density
0.8428 g/mL (at 30 °C)
Boiling point
59–60 °C (at 16 Torr)
logP
2.32Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5

Identifiers

CAS number
4312-99-6
SMILES
C=CC(=O)CCCCC
InChIKey
KLTVSWGXIAYTHO-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3

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

Names and synonyms

5 names
  • 1-Octen-3-one
  • Vinyl amyl ketone
  • Pentyl vinyl ketone
  • Amyl vinyl ketone
  • n-Amyl vinyl ketone

Work with Oct-1-en-3-one

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

Vinyl hexanoate3050-69-953 % similar 1-Penten-3-one1629-58-952 % similar Vinyl stearate111-63-752 % similar Vinyl decanoate4704-31-852 % similar Allyl hexanoate123-68-250 % similar 2-Octen-4-one4643-27-050 % similar Allyl heptanoate142-19-849 % similar 6-Undecanone927-49-148 % similar

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

Same formula

3,5-Dimethyl-1-hexyn-3-ol107-54-0 Sulcatone110-93-0 3-Octyn-1-ol14916-80-4 3-Octen-2-one1669-44-9 2-(5-Hexen-1-yl)oxirane19600-63-6 2-Octyn-1-ol20739-58-6 Cyclohexyl vinyl ether2182-55-0 (E)-2-Octenal2548-87-0

Elsewhere

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