chempirical

4-(Hexyloxy)benzoic acid

C13H18O3CAS 1142-39-8222.28 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidEther

Properties

Molecular formula
C13H18O3
Molar mass
222.28 g/mol
Exact mass
222.1256 Da
Melting point
105.5–107 °C
logP
3.34Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
7

Identifiers

CAS number
1142-39-8
SMILES
CCCCCCOc1ccc(C(=O)O)cc1
InChIKey
HBQUXMZZODHFMJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)

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

Names and synonyms

9 names
  • Benzoic acid, 4-(hexyloxy)-
  • Benzoic acid, p-(hexyloxy)-
  • p-(Hexyloxy)benzoic acid
  • p-n-Hexyloxybenzoic acid
  • 4-n-Hexyloxybenzoic acid
  • p-(n-Hexoxy)benzoic acid
  • 4-Hexoxybenzoic acid
  • NSC 28663
  • p-(n-Hexyl-1-oxy)benzoic acid

Work with 4-(Hexyloxy)benzoic 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-(Heptyloxy)benzoic acid15872-42-1100 % similar 4-(Nonyloxy)benzoic acid15872-43-2100 % similar 4-(Undecyloxy)benzoic acid15872-44-3100 % similar 4-(Dodecyloxy)benzoic acid2312-15-4100 % similar Octyloxybenzoic acid2493-84-7100 % similar 4-(Decyloxy)benzoic acid5519-23-3100 % similar 4-(Pentyloxy)benzoic acid15872-41-097 % similar 4-Butoxybenzoic acid1498-96-088 % similar

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

Same formula

Hexyl 4-hydroxybenzoate1083-27-8 1,1-Diethoxy-3-phenyl-2-propanone19256-31-6 3-Hydroxy-1-adamantyl acrylate216581-76-9 3,5-Diisopropylsalicylic acid2215-21-6 Hexyl salicylate6259-76-3

Elsewhere

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