chempirical

1-Pentyn-1-ylbenzene

C11H12CAS 4250-81-1144.22 g/mol

Open in Covalent MOL file
Alkyne

Properties

Molecular formula
C11H12
Molar mass
144.22 g/mol
Exact mass
144.0939 Da
Density
0.9138 g/mL (at 9 °C)
Boiling point
198–200 °C
logP
2.84Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
1

Identifiers

CAS number
4250-81-1
SMILES
CCCC#Cc1ccccc1
InChIKey
DEGIOKWPYFOHGH-UHFFFAOYSA-N
InChI
InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3H2,1H3

Weigh it out

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

Names and synonyms

8 names
  • Benzene, 1-pentyn-1-yl-
  • 1-Pentyne, 1-phenyl-
  • Benzene, 1-pentynyl-
  • 1-Phenyl-1-pentyne
  • 1-Phenyl-2-propylacetylene
  • Phenylpropylacetylene
  • 1-Pentynylbenzene
  • Pent-1-yn-1-ylbenzene

Work with 1-Pentyn-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Hexyn-1-ylbenzene1129-65-377 % similar 1-Heptyn-1-ylbenzene14374-45-974 % similar 1-Phenyl-1-butyne622-76-462 % similar 3-Phenyl-2-propyn-1-ol1504-58-150 % similar 1,4-Bis(2-phenylethynyl)benzene1849-27-046 % similar 4-(1-Hexyn-1-yl)benzaldehyde175203-90-444 % similar Methylphenylacetylene673-32-544 % similar Diphenylbutadiyne886-66-844 % similar

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

Same formula

5-Phenyl-1-pentyne1823-14-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook