Showing Compound 1-Ethyl-1H-pyrrole-2-carboxaldehyde (FDB014880)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:31 UTC

Update date

2018-05-29 01:15:20 UTC

Primary ID

FDB014880

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Ethyl-1H-pyrrole-2-carboxaldehyde

Description

1-Ethyl-1H-pyrrole-2-carboxaldehyde belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 1-Ethyl-1H-pyrrole-2-carboxaldehyde is a burnt and roasted tasting compound. Based on a literature review very few articles have been published on 1-Ethyl-1H-pyrrole-2-carboxaldehyde.

CAS Number

2167-14-8

Structure

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

Synonyms

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Synonym	Source
1-Ethyl-1H-pyrrole-2-carbaldehyde	HMDB
1-Ethyl-1H-pyrrole-2-carboxaldehyde	db_source
1-Ethyl-1H-pyrrole-2-carboxyaldehyde	HMDB
1-ethyl-1H-pyrrole-2-carboxyaldehyde	biospider
1-Ethyl-2-formyl-1H-pyrrole	HMDB
1-ethyl-2-formyl-1H-pyrrole	biospider
1-Ethyl-2-formylpyrrole	HMDB
1-ethyl-2-formylpyrrole	biospider
1H-Pyrrole-2-carboxaldehyde, 1-ethyl-	biospider

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.41 g/L	ALOGPS
logP	1.13	ALOGPS
logP	1.27	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	36.92 m³·mol⁻¹	ChemAxon
Polarizability	13.15 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

C7H9NO

IUPAC name

1-ethyl-1H-pyrrole-2-carbaldehyde

InChI Identifier

InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3

InChI Key

DVLGEHCERRWDIX-UHFFFAOYSA-N

Isomeric SMILES

CCN1C=CC=C1C=O

Average Molecular Weight

123.1525

Monoisotopic Molecular Weight

123.068413915

Classification

Description

Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-aldehydes

Alternative Parents

Substituents

Aryl-aldehyde
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp7 73-75°	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 68.27%; H 7.37%; N 11.37%; O 12.99%	DFC
Melting Point	Not Available
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-Ethyl-1H-pyrrole-2-carboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0095-9300000000-8d6ba720c9abcca4fb7d	Spectrum
Predicted GC-MS	1-Ethyl-1H-pyrrole-2-carboxaldehyde, 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	splash10-00di-1900000000-91ee4bdae958b3e392ed	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9800000000-6344c67be9a7791db542	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-295172522cb6638ba1c8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-d598bdd34378dc458606	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-8900000000-4a1c422343545ac0cc49	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-34c476c301a7a1af8334	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-9400000000-fa6494c66c77e25e977d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000y-9000000000-5e11b27aa78f80c0a59d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-dfdc06a7eeb202eae49b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-6900000000-88fdeed398e44bca96a8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-474a55c07853d35e49cd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-c079033912b30e3d0778	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

503564

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

579338

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36058

CRC / DFC (Dictionary of Food Compounds) ID

JWX96-I:JWX97-J

EAFUS ID

1306

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1593901

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
burnt	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference