chempirical

Hexyl nicotinate

C12H17NO2CAS 23597-82-2207.27 g/mol

Open in Covalent MOL file
OON
Ester

Properties

Molecular formula
C12H17NO2
Molar mass
207.27 g/mol
Exact mass
207.1259 Da
Density
1.0133 g/mL (at 25 °C)
Boiling point
147 °C
logP
2.82Crippen estimate
Polar surface area
39.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
6

Identifiers

CAS number
23597-82-2
SMILES
CCCCCCOC(=O)c1cccnc1
InChIKey
RVYGVBZGSFLJKH-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3

Weigh it out

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

Names and synonyms

7 names
  • 3-Pyridinecarboxylic acid, hexyl ester
  • Nicotinic acid, hexyl ester
  • Nicotherm
  • Hexyl 3-pyridinecarboxylate
  • n-Hexyl nicotinate
  • Nicotinic acid n-hexyl ester
  • NSC 72758

Work with Hexyl nicotinate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Butyl nicotinate6938-06-389 % similar Hexyl benzoate6789-88-469 % similar Octyl benzoate94-50-869 % similar Pentyl benzoate2049-96-967 % similar Ethyl nicotinate614-18-665 % similar Butyl benzoate136-60-760 % similar Di-N-octyl phthalate117-84-059 % similar Diheptyl phthalate3648-21-359 % similar

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

Same formula

Ethyl 2-[4-(dimethylamino)phenyl]acetate17078-29-4 N-Ethyl-N-phenyl-β-alanine methyl ester21608-06-0 4-[Ethyl(2-hydroxyethyl)amino]-2-methylbenzaldehyde21850-52-2 N-(Phenylmethyl)-β-alanine ethyl ester23583-21-3 Promecarb2631-37-0 Ciclopirox29342-05-0 Fenobucarb3766-81-2 4-(Phenylmethyl)-2-morpholinemethanol40987-24-4

Elsewhere

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