chempirical

Butyl nicotinate

C10H13NO2CAS 6938-06-3179.22 g/mol

Open in Covalent MOL file
OON
Ester

Properties

Molecular formula
C10H13NO2
Molar mass
179.22 g/mol
Exact mass
179.0946 Da
Density
1.06 g/mL (at 20 °C)
Boiling point
122–123 °C
logP
2.04Crippen estimate
Polar surface area
39.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
6938-06-3
SMILES
CCCCOC(=O)c1cccnc1
InChIKey
DQULIMIQTCDUAN-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3

Weigh it out

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

Names and synonyms

8 names
  • 3-Pyridinecarboxylic acid, butyl ester
  • Nicotinic acid, butyl ester
  • Ba 2674
  • Butyl 3-pyridinecarboxylate
  • n-Butyl nicotinate
  • Nicotinic acid n-butyl ester
  • NSC 27863
  • NSC 53506

Work with Butyl 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

Hexyl nicotinate23597-82-289 % similar Butyl benzoate136-60-768 % similar Pentyl benzoate2049-96-962 % similar Hexyl benzoate6789-88-460 % similar Octyl benzoate94-50-860 % similar Benzyl nicotinate94-44-057 % similar Dibutyl phthalate84-74-256 % similar Methyl nicotinate93-60-756 % similar

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

Same formula

Methyl N,N-dimethylanthranilate10072-05-6 Dl-homophenylalanine1012-05-1 Phenibut1078-21-3 Dl-α-methylphenylalanine1132-26-9 3-Methylphenylalanine114926-37-3 3-Methyl-D-phenylalanine114926-39-5 4-((2-Hydroxyethyl)(methyl)amino)benzaldehyde1201-91-8 Propham122-42-9

Elsewhere

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