1-Pyrenebutanoic acid

C20H16O2CAS 3443-45-6288.35 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C20H16O2
Molar mass
288.35 g/mol
Exact mass
288.1150 Da
Melting point
185–186 °C
logP
4.99Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 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
3443-45-6
SMILES
O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIKey
QXYRRCOJHNZVDJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)

Weigh it out

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

Names and synonyms

9 names
  • 1-Pyrenebutyric acid
  • γ-(3-Pyrenyl)butyric acid
  • Pyrene-3-butyric acid
  • 1-Pyrenylbutyric acid
  • 4-(1-Pyrenyl)butyric acid
  • 4-(1-Pyrene)butyric acid
  • 4-(1-Pyrenyl)butanoic acid
  • 4-(1-Pyrene)butanoic acid
  • NSC 30833

Work with 1-Pyrenebutanoic acid

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

γ-Oxo-1-pyrenebutyric acid7499-60-758 % similar 1-Succinimidyl-3'-pyrenebutyrate114932-60-457 % similar 3-(1-Naphthyl)-propionic acid3243-42-354 % similar 4-Phenylbutyric acid1821-12-150 % similar Indole-3-butyric acid133-32-449 % similar 1-Pyrenemethanol24463-15-849 % similar 9,10-Dihydrobenzo[a]pyren-7(8H)-one3331-46-247 % similar Benzenepentanoic acid2270-20-445 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Benzyloxybenzophenone54589-41-2 Triphenylacetic acid595-91-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook