1-Ethynyl-4-propylbenzene

C₁₁H₁₂CAS 62452-73-7144.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₂
Molar mass: 144.22 g/mol
Exact mass: 144.0939 Da
logP: 2.62Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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

62452-73-7

SMILES

CCCC1=CC=C(C=C1)C#C

InChIKey

UVFFOABHOIMLNB-UHFFFAOYSA-N

InChI

InChI=1S/C11H12/c1-3-5-11-8-6-10(4-2)7-9-11/h2,6-9H,3,5H2,1H3

Weigh it out

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

Names and synonyms

1 names

1-Eth-1-ynyl-4-propylbenzene

Work with 1-Ethynyl-4-propylbenzene

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-Butyl-4-eth-1-ynylbenzene79887-09-577 % similar 4-Pentylphenylacetylene79887-10-874 % similar 1-Eth-1-ynyl-4-hexylbenzene79887-11-971 % similar 1-Ethyl-4-ethynylbenzene40307-11-765 % similar 1,4-Diethynylbenzene935-14-855 % similar 3CB58743-76-352 % similar 1-Eth-1-ynyl-4-(pentyloxy)benzene79887-16-450 % similar 1-Ethynyl-4-(hexyloxy)benzene79887-17-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethyl-1H-indene17059-50-6 5-Phenyl-1-pentyne1823-14-9 1-Pentyn-1-ylbenzene4250-81-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook