chempirical

Heptylparaben

C14H20O3CAS 1085-12-7236.31 g/mol

Open in Covalent MOL file
OOOH
EsterPhenol

Properties

Molecular formula
C14H20O3
Molar mass
236.31 g/mol
Exact mass
236.1412 Da
Melting point
49.8 °C
logP
3.52Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
7

Identifiers

CAS number
1085-12-7
SMILES
CCCCCCCOC(=O)c1ccc(O)cc1
InChIKey
ZTJORNVITHUQJA-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3

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Names and synonyms

11 names
  • Benzoic acid, 4-hydroxy-, heptyl ester
  • Benzoic acid, p-hydroxy-, heptyl ester
  • Heptyl alcohol, p-hydroxybenzoate
  • Heptyl p-hydroxybenzoate
  • n-Heptyl p-hydroxybenzoate
  • Staypro WS 7
  • Heptyl paraben
  • Heptyl 4-hydroxybenzoate
  • Nipaheptyl
  • n-Heptyl 4-hydroxybenzoate
  • NSC 309818

Work with Heptylparaben

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-hydroxybenzoate1083-27-8100 % 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

3-Hydroxy-1-adamantyl methacrylate115372-36-6 4-(Heptyloxy)benzoic acid15872-42-1

Elsewhere

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