Basic information
- CAS
63916-84-7- Standard SMILES
CCCCCCC1CCCCN1CCCOC(=O)c1ccccc1- InChIKey
DTNVIQYPPCCDBY-UHFFFAOYSA-N- Molecular formula
- C21H33NO2
- Average molar mass
- 331.5 g/mol
- Monoisotopic mass
- 331.2511293
Names & identifiers
- Preferred name
- Benzoic acid, 3-(2'-hexylpiperidino)propyl ester
- IUPAC
- 3-(2-hexylpiperidin-1-yl)propyl benzoate
- English name
- 3-(2-Hexylpiperidino)propyl=benzoate
- Molecular formula
- C21H33NO2
- Molecular weight
- 331.49
Names & synonyms
63916-84-7BENZOIC ACID, 3-(2'-HEXYLPIPERIDINO)PROPYL ESTERRefChem:10790563-(2'-Hexylpiperidino)propyl benzoateBRN 02477053-(2-hexylpiperidin-1-yl)propyl benzoate4-20-00-01654 (Beilstein Handbook Reference)DTXSID909810313-(2-Hexylpiperidino)propyl=benzoate1-Piperidinepropanol, 2-hexyl-, 1-benzoate
Database identifiers
- CAS
63916-84-7- PubChem CID
- 45246
- DTXSID
DTXSID90981031- Nikkaji
- J83.418A
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 11
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 339
Physicochemical properties
- Boiling point
- 441.6 · 441.6±28.0 °C(Predicted)
- Density
- 0.982 · 0.982±0.06 g/cm3(Predicted)
- pka
- 9.55 · 9.55±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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