γ-Oxo-1-pyrenebutyric acid

C₂₀H₁₄O₃CAS 7499-60-7302.33 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₂₀H₁₄O₃
Molar mass: 302.33 g/mol
Exact mass: 302.0943 Da
Melting point: 183 °C
logP: 4.63Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

7499-60-7

SMILES

O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34

InChIKey

AAJQTWWVKREOQP-UHFFFAOYSA-N

InChI

InChI=1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)

Weigh it out

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

Names and synonyms

6 names

1-Pyrenebutanoic acid, γ-oxo-
β-(1-Pyrenoyl)propionic acid
NSC 407628
1-Pyrenebutyric acid, γ-oxo-
γ-Oxo-1-pyrenebutanoic acid
Gamma-Oxo-1-pyrenebutyric acid

Work with γ-Oxo-1-pyrenebutyric 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

4-Naphthalen-1-yl-4-oxo-butyric acid4653-13-867 % similar 1-Pyrenebutanoic acid3443-45-658 % similar Menbutone3562-99-051 % similar 9,10-Dihydrobenzo[a]pyren-7(8H)-one3331-46-250 % similar Indole-3-(4'-oxo)butyric acid835-45-049 % similar 1-Acetylpyrene3264-21-949 % similar 3-Benzoylpropionic acid2051-95-848 % similar 3-(1-Naphthyl)-propionic acid3243-42-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

γ-Oxo-8-fluoranthenebutanoic acid519-95-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook