p-Pentylphenyl p-propylbenzoate

C₂₁H₂₆O₂CAS 50649-60-0310.44 g/mol

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Properties

Molecular formula: C₂₁H₂₆O₂
Molar mass: 310.44 g/mol
Exact mass: 310.1933 Da
logP: 5.59Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 8

Identifiers

CAS number

50649-60-0

SMILES

CCCCCc1ccc(OC(=O)c2ccc(CCC)cc2)cc1

InChIKey

WNBFPAKRCJNBBS-UHFFFAOYSA-N

InChI

InChI=1S/C21H26O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3

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Names and synonyms

2 names

Benzoic acid, 4-propyl-, 4-pentylphenyl ester
(4-Pentylphenyl) 4-propylbenzoate

Work with p-Pentylphenyl p-propylbenzoate

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-Cyanophenyl 4-heptylbenzoate38690-76-574 % similar 4-Cyanophenyl 4-butylbenzoate38690-77-669 % similar 1-(4-Pentylphenyl)ethanone37593-02-554 % similar 4-Pentylbenzoic acid26311-45-553 % similar 1-(4-Hexylphenyl)ethanone37592-72-653 % similar 1-(4-Heptylphenyl)ethanone37593-03-653 % similar 1-(4-Nonylphenyl)ethanone37593-05-853 % similar 4-Hexylbenzoic acid21643-38-951 % similar

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

Same formula

Gestodene60282-87-3 Mestranol72-33-3 Altrenogest850-52-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook