1-Heptyn-1-ylbenzene

C13H16CAS 14374-45-9172.27 g/mol

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Alkyne

Properties

Molecular formula
C13H16
Molar mass
172.27 g/mol
Exact mass
172.1252 Da
Density
0.9 g/mL (at 19 °C)
Boiling point
138 °C (at 13 Torr)
logP
3.62Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
14374-45-9
SMILES
CCCCCC#Cc1ccccc1
InChIKey
MDKGOJZZRHBMQU-UHFFFAOYSA-N
InChI
InChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5H2,1H3

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

Names and synonyms

7 names
  • Benzene, 1-heptyn-1-yl-
  • 1-Heptyne, 1-phenyl-
  • Benzene, 1-heptynyl-
  • 1-Phenylheptyne
  • 1-Phenyl-1-heptyne
  • 1-Heptynylbenzene
  • 1-(Hept-1-ynyl)benzene

Work with 1-Heptyn-1-ylbenzene

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

1-Phenyl-1-octyne16967-02-596 % similar 1-Hexyn-1-ylbenzene1129-65-388 % similar 1-Pentyn-1-ylbenzene4250-81-174 % similar 1-Phenyl-1-butyne622-76-455 % similar 4-Hex-1-ynylbenzaldehyde175203-90-453 % similar 6-Dodecyne6975-99-150 % similar Pentylbenzene538-68-148 % similar 5-Undecyne2294-72-648 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Pentylphenylacetylene79887-10-8

Elsewhere

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