chempirical

4-Pentylphenylacetylene

C13H16CAS 79887-10-8172.27 g/mol

Open in Covalent MOL file
Alkyne

Properties

Molecular formula
C13H16
Molar mass
172.27 g/mol
Exact mass
172.1252 Da
Melting point
above 240 °C (decomposes)
logP
3.40Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
4

Identifiers

CAS number
79887-10-8
SMILES
C#Cc1ccc(CCCCC)cc1
InChIKey
APGNXGIUUTWIRE-UHFFFAOYSA-N
InChI
InChI=1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • Benzene, 1-ethynyl-4-pentyl-
  • 1-Ethynyl-4-pentylbenzene
  • 4-(1-Pentyl)phenylacetylene
  • (4-Amylphenyl)acetylene

Work with 4-Pentylphenylacetylene

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-Ethyl-4-ethynylbenzene40307-11-759 % similar 4-Cyano-4'-pentylbiphenyl40817-08-158 % similar 4′′-Pentyl-4-cyano-P-terphenyl54211-46-058 % similar 1-Ethynyl-4-(hexyloxy)benzene79887-17-557 % similar 6Cb41122-70-756 % similar 4′-Heptyl-4-cyanobiphenyl41122-71-856 % similar 8Cb52709-84-956 % similar 4-Butylbenzonitrile20651-73-455 % similar

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

Same formula

1-Heptyn-1-ylbenzene14374-45-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook