chempirical

Hexyl 4-hydroxybenzoate

C13H18O3CAS 1083-27-8222.28 g/mol

Open in Covalent MOL file
OOOH
EsterPhenol

Properties

Molecular formula
C13H18O3
Molar mass
222.28 g/mol
Exact mass
222.1256 Da
Melting point
48.6 °C
logP
3.13Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
6

Identifiers

CAS number
1083-27-8
SMILES
CCCCCCOC(=O)c1ccc(O)cc1
InChIKey
ULULAZKOCFNOIM-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3

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

Names and synonyms

7 names
  • Benzoic acid, 4-hydroxy-, hexyl ester
  • Benzoic acid, p-hydroxy-, hexyl ester
  • Hexyl p-hydroxybenzoate
  • n-Hexyl 4-hydroxybenzoate
  • Hexylparaben
  • UA 12690
  • 4-Hydroxybenzoic acid hexyl ester

Work with Hexyl 4-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

Heptylparaben1085-12-7100 % similar Octyl P-hydroxybenzoate1219-38-1100 % similar Dodecyl 4-hydroxybenzoate2664-60-0100 % similar Pentyl P-hydroxybenzoate6521-29-597 % similar Butylparaben94-26-888 % similar Propylparaben94-13-377 % similar Hexyl benzoate6789-88-470 % similar Octyl benzoate94-50-870 % similar

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

Same formula

4-(Hexyloxy)benzoic acid1142-39-8 1,1-Diethoxy-3-phenyl-2-propanone19256-31-6 3-Hydroxy-1-adamantyl acrylate216581-76-9 3,5-Diisopropylsalicylic acid2215-21-6 Hexyl salicylate6259-76-3

Elsewhere

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