Butyl isonicotinate
Basic information
- CAS
13841-66-2- Standard SMILES
CCCCOC(=O)c1ccncc1- InChIKey
UMQFMEMKBWWILL-UHFFFAOYSA-N- Molecular formula
- C10H13NO2
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.09462866
Names & identifiers
- Preferred name
- Butyl isonicotinate
- IUPAC
- butyl pyridine-4-carboxylate
- English name
- N-Butyl isonicotinate
- Molecular formula
- C10H13NO2
- Molecular weight
- 179.22
Names & synonyms
Butyl isonicotinate13841-66-2N-BUTYL ISONICOTINATEbutyl pyridine-4-carboxylateIsonicotinic acid, butyl esterIsonicotinic acid butyl esterTVZ2PX9ZJ24-Pyridinecarboxylic acid, butyl esterNSC 83155NSC-83155ButylisonicotinateEINECS 237-561-8
Show more names
1-Butyl Pyridine-4-carboxylate4-Pyridinecarboxylic acid butyl esterPyridine-4-carboxylic Acid Butyl Ester
AI3-22196UNII-TVZ2PX9ZJ2NCIOpen2_000969CHEMBL325377SCHEMBL4312059UMQFMEMKBWWILL-UHFFFAOYSA-DTXSID90160667NSC83155
Database identifiers
- CAS
13841-66-2- PubChem CID
- 83769
- DTXSID
DTXSID90160667- ChEMBL
CHEMBL325377- UNII
- TVZ2PX9ZJ2
- EC Number
- 237-561-8
- Nikkaji
- J149.795B
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
SpringerMaterials PropertiesDielectric constant
Physicochemical properties
- Boiling point
- 126 · 126-127°/16mm
- refractive index
- 1.492 · 1.492
- FDA UNII
- 2 PX9ZJ2 · TVZ2PX9ZJ2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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