Butyl nicotinate
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
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation66.7% of notifiers
Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
6938-06-3SMILES
CCCCOC(=O)c1cccnc1InChIKey
DQULIMIQTCDUAN-UHFFFAOYSA-NInChI
InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3Weigh 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
Ethyl nicotinate614-18-668 % 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
Nicotinic anhydride16837-38-057 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.