chempirical

4-Propylbenzoic acid

C10H12O2CAS 2438-05-3164.20 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C10H12O2
Molar mass
164.20 g/mol
Exact mass
164.0837 Da
Melting point
142–144 °C
logP
2.34Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
2438-05-3
SMILES
CCCc1ccc(C(=O)O)cc1
InChIKey
ATZHGRNFEFVDDJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 4-propyl-
  • Benzoic acid, p-propyl-
  • p-Propylbenzoic acid
  • 4-n-Propylbenzoic acid
  • NSC 168993

Work with 4-Propylbenzoic 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-Butylbenzoic acid20651-71-279 % similar 4-Pentylbenzoic acid26311-45-577 % similar 4-Hexylbenzoic acid21643-38-974 % similar 4-Octylbenzoic acid3575-31-374 % similar 4-Heptylbenzoic acid38350-87-774 % similar 4′-Pentyl[1,1′-biphenyl]-4-carboxylic acid59662-47-470 % similar 4-Ethylbenzoic acid619-64-769 % similar 4′-Heptylbiphenyl-4-carboxylic acid58573-94-768 % similar

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

Same formula

4′-Hydroxybutyrophenone1009-11-6 Ethyl phenylacetate101-97-3 Methyl 3-phenylpropionate103-25-3 Phenethyl acetate103-45-7 Ethyl 3-methylbenzoate120-33-2 1-(4-Methoxyphenyl)-1-propanone121-97-1 Benzyl propionate122-63-4 4-Methoxyphenylacetone122-84-9

Elsewhere

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