chempirical

Sodium butylparaben

C11H13NaO3CAS 36457-20-2216.21 g/mol

Open in Covalent MOL file
OOO−Na+
EsterPhenol

Properties

Molecular formula
C11H13NaO3
Molar mass
216.21 g/mol
Exact mass
216.0762 Da
logP
1.97Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Identifiers

CAS number
36457-20-2
SMILES
CCCCOC(=O)c1ccc([O-])cc1.[Na+]
InChIKey
HEMWUBDOXTTXSX-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3.Na/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;/h4-7,12H,2-3,8H2,1H3;

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

Names and synonyms

6 names
  • Benzoic acid, 4-hydroxy-, butyl ester, sodium salt (1:1)
  • Benzoic acid, 4-hydroxy-, butyl ester, sodium salt
  • Butyl p-hydroxybenzoate sodium salt
  • Butyl 4-hydroxybenzoate sodium salt
  • Nipabutyl sodium
  • p-Hydroxybenzoic acid butyl ester sodium salt

Work with Sodium butylparaben

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

Propylparaben sodium35285-69-983 % similar Sodium ethyl P-hydroxybenzoate35285-68-868 % similar Butyl benzoate136-60-763 % similar Butyl 4-aminobenzoate94-25-763 % similar Butylparaben94-26-863 % similar Pentyl benzoate2049-96-957 % similar Pentyl P-hydroxybenzoate6521-29-557 % similar Sodium methylparaben5026-62-056 % similar

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

Elsewhere

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