chempirical

1-Phenyl-1-butyne

C10H10CAS 622-76-4130.19 g/mol

Open in Covalent MOL file
Alkyne

Properties

Molecular formula
C10H10
Molar mass
130.19 g/mol
Exact mass
130.0783 Da
Density
0.915 g/mL (at 18 °C)
Boiling point
87–90 °C
logP
2.45Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Identifiers

CAS number
622-76-4
SMILES
CCC#Cc1ccccc1
InChIKey
FFFMSANAQQVUJA-UHFFFAOYSA-N
InChI
InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2H2,1H3

Weigh it out

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

Names and synonyms

8 names
  • Benzene, 1-butyn-1-yl-
  • 1-Butyne, 1-phenyl-
  • Benzene, 1-butynyl-
  • 1-Butyn-1-ylbenzene
  • Phenylethylacetylene
  • Ethylphenylacetylene
  • 1-Ethyl-2-phenylacetylene
  • 1-Butynylbenzene

Work with 1-Phenyl-1-butyne

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-Pentyn-1-ylbenzene4250-81-162 % similar 1-Hexyn-1-ylbenzene1129-65-357 % similar 1-Heptyn-1-ylbenzene14374-45-955 % similar 3-Phenyl-2-propyn-1-ol1504-58-154 % similar 1,4-Bis(2-phenylethynyl)benzene1849-27-050 % similar Methylphenylacetylene673-32-548 % similar Diphenylbutadiyne886-66-848 % similar (3,3-Diethoxy-1-propyn-1-yl)benzene6142-95-644 % similar

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

Same formula

(E)-1-Phenyl-1,3-butadiene16939-57-4 2-Methylindene2177-47-1 1-Ethyl-4-ethynylbenzene40307-11-7 Dialin447-53-0 1,4-Dihydronaphthalene612-17-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook