chempirical

4-Pentylbenzoic acid

C12H16O2CAS 26311-45-5192.26 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
Melting point
88 °C
logP
3.12Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
5

Identifiers

CAS number
26311-45-5
SMILES
CCCCCc1ccc(C(=O)O)cc1
InChIKey
CWYNKKGQJYAHQG-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)

Weigh it out

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

Names and synonyms

7 names
  • Benzoic acid, 4-pentyl-
  • Benzoic acid, p-pentyl-
  • p-Pentylbenzoic acid
  • p-Amylbenzoic acid
  • 4-n-Pentylbenzoic acid
  • 4-Amylbenzoic acid
  • NSC 169024

Work with 4-Pentylbenzoic 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-Hexylbenzoic acid21643-38-997 % similar 4-Octylbenzoic acid3575-31-397 % similar 4-Heptylbenzoic acid38350-87-797 % similar 4′-Pentyl[1,1′-biphenyl]-4-carboxylic acid59662-47-490 % similar 4-Butylbenzoic acid20651-71-290 % similar 4′-Heptylbiphenyl-4-carboxylic acid58573-94-788 % similar 4-(4′-Hexylphenyl)benzoic acid59662-48-588 % similar 4-Propylbenzoic acid2438-05-377 % similar

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

Same formula

Isobutyl phenylacetate102-13-6 Benzyl isovalerate103-38-8 2-Phenylethyl isobutyrate103-48-0 2-Phenylethyl butanoate103-52-6 Butyl phenylacetate122-43-0 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3

Elsewhere

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