chempirical

4-Methylphenyl octanoate

C15H22O2CAS 59558-23-5234.34 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C15H22O2
Molar mass
234.34 g/mol
Exact mass
234.1620 Da
Density
0.957 g/mL (at 25 °C)
Boiling point
163–165 °C (at 10 Torr)
logP
4.26Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
7

Identifiers

CAS number
59558-23-5
SMILES
CCCCCCCC(=O)Oc1ccc(C)cc1
InChIKey
ALRYNTSLFYRKGF-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3

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

Names and synonyms

8 names
  • Octanoic acid, 4-methylphenyl ester
  • Octanoic acid, p-tolyl ester
  • Caprylic acid, p-tolyl ester
  • p-Cresyl octanoate
  • p-Cresyl caprylate
  • NSC 24727
  • p-Cresyl n-octanoate
  • (4-Methylphenyl) octanoate

Work with 4-Methylphenyl octanoate

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

Phenyl stearate637-55-872 % similar P-Nitrophenyl palmitate1492-30-463 % similar P-Nitrophenyl laurate1956-11-263 % similar β-Naphthyl laurate6343-73-362 % similar 2-Naphthyl myristate7262-80-862 % similar 4-Methylumbelliferyl heptanoate18319-92-153 % similar P-Cresyl isovalerate55066-56-353 % similar Dilauroyl peroxide105-74-851 % similar

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

Same formula

3,5-Di-tert-butyl-4-hydroxybenzaldehyde1620-98-0 3,5-Bis(1,1-dimethylethyl)benzoic acid16225-26-6 2-Methyl-2-adamantyl methacrylate177080-67-0 Curcumenol19431-84-6 4-(Octyloxy)benzaldehyde24083-13-4 Valerenic acid3569-10-6 4-Octylbenzoic acid3575-31-3 3,5-Di-tert-butylsalicylaldehyde37942-07-7

Elsewhere

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