chempirical

4-Octylbenzoic acid

C15H22O2CAS 3575-31-3234.34 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C15H22O2
Molar mass
234.34 g/mol
Exact mass
234.1620 Da
Melting point
99–100 °C
logP
4.29Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
8

Identifiers

CAS number
3575-31-3
SMILES
CCCCCCCCc1ccc(C(=O)O)cc1
InChIKey
ZQLDNJKHLQOJGE-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17)

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

Names and synonyms

5 names
  • Benzoic acid, 4-octyl-
  • Benzoic acid, p-octyl-
  • p-Octylbenzoic acid
  • 4-n-Octylbenzoic acid
  • NSC 173066

Work with 4-Octylbenzoic acid

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-Hexylbenzoic acid21643-38-9100 % similar 4-Heptylbenzoic acid38350-87-7100 % similar 4-Pentylbenzoic acid26311-45-597 % similar 4′-Heptylbiphenyl-4-carboxylic acid58573-94-791 % similar 4-(4′-Hexylphenyl)benzoic acid59662-48-591 % similar 4′-Pentyl[1,1′-biphenyl]-4-carboxylic acid59662-47-488 % similar 4-Butylbenzoic acid20651-71-287 % similar 4-Propylbenzoic acid2438-05-374 % 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 3,5-Di-tert-butylsalicylaldehyde37942-07-7 4-Methylphenyl octanoate59558-23-5

Elsewhere

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