4-Hexylbenzoic acid

C13H18O2CAS 21643-38-9206.28 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C13H18O2
Molar mass
206.28 g/mol
Exact mass
206.1307 Da
Melting point
97 °C
logP
3.51Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
21643-38-9
SMILES
CCCCCCc1ccc(C(=O)O)cc1
InChIKey
CPEPWESLFZVUEP-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)

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Names and synonyms

6 names
  • Benzoic acid, 4-hexyl-
  • Benzoic acid, p-hexyl-
  • p-Hexylbenzoic acid
  • 4-n-Hexylbenzoic acid
  • p-n-Hexylbenzoic acid
  • NSC 172887

Work with 4-Hexylbenzoic 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-Octylbenzoic acid3575-31-3100 % similar 4-Nonylbenzoic acid38289-46-2100 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isoamyl phenylacetate102-19-2 1-Adamantylacrylate121601-93-2 Phenylethyl isovalerate140-26-1 4′-Hydroxyheptanophenone14392-72-4 Ibuprofen15687-27-1 Tricyclodecenyl propionate17511-60-3 Phenylethyl 2-methylbutyrate24817-51-4 p-tert-Butylphenyl glycidyl ether3101-60-8

Elsewhere

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