Showing Compound 1-Piperidinecarboxaldehyde (FDB008365)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:03 UTC

Update date

2020-02-24 19:10:54 UTC

Primary ID

FDB008365

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Piperidinecarboxaldehyde

Description

1-Piperidinecarboxaldehyde belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. 1-Piperidinecarboxaldehyde has been detected, but not quantified in, herbs and spices and pepper (spice). This could make 1-piperidinecarboxaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Piperidinecarboxaldehyde.

CAS Number

2591-86-8

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1-Formyl-piperidine	HMDB
1-Formylpiperidine	HMDB
1-Piperidinecarbaldehyde	HMDB
Formylpiperidine	HMDB
FPI	HMDB
N-Formylpiperidin	HMDB
N-formylpiperidin	biospider
N-formylpiperidin (german)	biospider
N-Formylpiperidine	HMDB
NFP	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	282 g/L	ALOGPS
logP	0.21	ALOGPS
logP	0.22	ChemAxon
logS	0.4	ALOGPS
pKa (Strongest Basic)	-0.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.91 m³·mol⁻¹	ChemAxon
Polarizability	12.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H11NO

IUPAC name

piperidine-1-carbaldehyde

InChI Identifier

InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2

InChI Key

FEWLNYSYJNLUOO-UHFFFAOYSA-N

Isomeric SMILES

O=CN1CCCCC1

Average Molecular Weight

113.1576

Monoisotopic Molecular Weight

113.084063979

Classification

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acylpiperidine (CHEBI:42546 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 97-100°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 63.69%; H 9.80%; N 12.38%; O 14.14%	DFC
Melting Point	-30.8 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-Piperidinecarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01tl-9100000000-e183ada71e51a66ec2cb	Spectrum
Predicted GC-MS	1-Piperidinecarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Piperidinecarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-dc6e52d7c0eb84202af0	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5900000000-8259fe0c8812926f970b	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9000000000-87038b08555d5bb39f19	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-666b903bfaba6dc0a570	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-1086eb16875b7ea59918	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-0833b6f48ca3717e2aa0	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-54942f5cc602b607b8a7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-6029255a64db03c1dc97	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9000000000-f4445fe166ced9e7eee6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3900000000-b42d47055db85a9315fc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02ad-9100000000-86ac1f1104603a5340ec	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-ca450a0db67c9daea001	2021-09-22	View Spectrum