4-Piperidin-1-ium-1-ylbutanoate
Basic information
- CAS
4672-16-6- Standard SMILES
O=C([O-])CCC[NH+]1CCCCC1- InChIKey
BGAVZPPPWLEAKZ-UHFFFAOYSA-N- Molecular formula
- C9H17NO2
- Average molar mass
- 171.24 g/mol
- Monoisotopic mass
- 171.12592879
Overview
See also: Butyric acid, 4-piperidino- (preferred).
Names & identifiers
- Preferred name
- 4-Piperidin-1-ium-1-ylbutanoate
- IUPAC
- 4-piperidin-1-ium-1-ylbutanoate
- English name
- 4-Piperidinobutyric acid
- Molecular formula
- C9H17NO2
- Molecular weight
- 171.24
Names & synonyms
4-Piperidinobutyric acid4-(1-Piperidinyl)butanoicaci4-piperidin-1-ylbutanoic acid(SALTDATA: HCl)
Database identifiers
- CAS
4672-16-6- PubChem CID
- 6994587
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 44.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Boiling point
- 306.9 · 306.9±25.0 °C(Predicted)
- Density
- 1.052 · 1.052±0.06 g/cm3(Predicted)
- pka
- 4.44 · 4.44±0.10(Predicted)
- form
- solid
- InChI
- 1S/C9H17NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-8H2,(H,11,12)
- InChIKey
- BGAVZPPPWLEAKZ-UHFFFAOYSA-N
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2
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
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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