4-Pentylphenylacetylene

C₁₃H₁₆CAS 79887-10-8172.27 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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-Eth-1-ynyl-4-hexylbenzene79887-11-996 % similar 1-Butyl-4-eth-1-ynylbenzene79887-09-588 % similar 1-Ethynyl-4-propylbenzene62452-73-774 % similar 1-Eth-1-ynyl-4-(pentyloxy)benzene79887-16-459 % similar 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

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