chempirical

Pentyl P-hydroxybenzoate

C12H16O3CAS 6521-29-5208.26 g/mol

Open in Covalent MOL file
OOOH
EsterPhenol

Properties

Molecular formula
C12H16O3
Molar mass
208.26 g/mol
Exact mass
208.1099 Da
Boiling point
165–167 °C (at 1.5 Torr)
logP
2.74Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Identifiers

CAS number
6521-29-5
SMILES
CCCCCOC(=O)c1ccc(O)cc1
InChIKey
ZNSSPLQZSUWFJT-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3

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

Names and synonyms

8 names
  • Benzoic acid, 4-hydroxy-, pentyl ester
  • Benzoic acid, p-hydroxy-, pentyl ester
  • Pentyl 4-hydroxybenzoate
  • Amyl p-hydroxybenzoate
  • n-Amyl 4-hydroxybenzoate
  • Pentyl paraben
  • NSC 309817
  • 4-Hydroxybenzoic acid n-amyl ester

Work with Pentyl P-hydroxybenzoate

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

Hexyl 4-hydroxybenzoate1083-27-897 % similar Heptylparaben1085-12-797 % similar Octyl P-hydroxybenzoate1219-38-197 % similar Dodecyl 4-hydroxybenzoate2664-60-097 % similar Butylparaben94-26-891 % similar Propylparaben94-13-379 % similar Pentyl benzoate2049-96-969 % similar Hexyl benzoate6789-88-468 % similar

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

Same formula

Phenoxyethyl isobutyrate103-60-6 Ethyl (S)-2-hydroxy-4-phenylbutyrate125639-64-7 4-(Pentyloxy)benzoic acid15872-41-0 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid1798-04-5 Amyl salicylate2050-08-0 Asarone2883-98-9 4-Butoxybenzeneacetic acid4547-57-3 Elemicin487-11-6

Elsewhere

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