Basic information
- CAS
38450-26-9- Standard SMILES
O=C(OCC(CO)(CO)CO)c1cccnc1- InChIKey
JKHPTPPSLXHHNA-UHFFFAOYSA-N- Molecular formula
- C11H15NO5
- Average molar mass
- 241.24 g/mol
Names & identifiers
- Preferred name
- Pentaerythritol nicotinate
- IUPAC
- [3-hydroxy-2,2-bis(hydroxymethyl)propyl] pyridine-3-carboxylate
- English name
- PENTAERYTHRITOL MONONICOTINATE
- Molecular formula
- C11H15NO5
- Molecular weight
- 241.24
Names & synonyms
38450-26-93-hydroxy-2,2-bis(hydroxymethyl)propyl nicotinatePENTAERYTHRITOL NICOTINATEPENTAERYLTHRITOLNICOTINATEPentaerythritol isonicotinatePENTAERYTHRITOL MONONICOTINATE3-Pyridinecarboxylic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester
Database identifiers
- CAS
38450-26-9
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 99.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Boiling point
- 480.387 · 480.387±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.347 · 1.347±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.464 · 13.464±0.10(predicted)
Chemistry & industry
Suppliers2 total
安那莱（齐河）新材料科技有限公司18600642180（微信同） 13391601435 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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