ChemFOnt: Showing chemical card for 2-Acetyl-1-ethylpyrrole (CFc000010985)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:36 UTC

Chemfont ID

CFc000010985

Molecule Identification

Common Name

2-Acetyl-1-ethylpyrrole

Definition

2-Acetyl-1-ethylpyrrole is a flavouring ingredien

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(1-Ethyl-1H-pyrrol-2-yl)-ethanone	HMDB
1-(1-Ethyl-1H-pyrrol-2-yl)ethanone	HMDB
1-(1-Ethylpyrrol-2-yl)ethanone	HMDB
1-Ethyl-2-acetylazole	HMDB
1-Ethyl-2-acetylpyrrole	HMDB
1-N-Ethylpyrrole-2-yl ethanone	HMDB
N-Ethyl-2-acetylpyrrole	HMDB

Chemical Formula

C₈H₁₁NO

Average Molecular Weight

137.179

Monoisotopic Molecular Weight

137.084063979

IUPAC Name

1-(1-ethyl-1H-pyrrol-2-yl)ethan-1-one

Traditional Name

1-(1-ethylpyrrol-2-yl)ethanone

CAS Registry Number

39741-41-8

SMILES

CCN1C=CC=C1C(C)=O

InChI Identifier

InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3

InChI Key

HQADRFRTIALOCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
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

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Nutty

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029759)
Cytoplasm (HMDB: HMDB0029759)

Source

Endogenous

Endogenous (HMDB: HMDB0029759)

Exogenous

Food

Food (HMDB: HMDB0029759)

Exogenous (HMDB: HMDB0029759)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0029759)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.16 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.11	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	16.62	ChemAxon
pKa (Strongest Basic)	-7.8	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	40.74 m³·mol⁻¹	ChemAxon
Polarizability	15.22 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

External Links

HMDB ID

HMDB0029759

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000964

KNApSAcK ID

Not Available

Chemspider ID

55838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61988

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Acetyl-1-ethylpyrrole (CFc000010985)

MOL for CFc000010985 (2-Acetyl-1-ethylpyrrole)

3D MOL for CFc000010985 (2-Acetyl-1-ethylpyrrole)

3D SDF for CFc000010985 (2-Acetyl-1-ethylpyrrole)

3D-SDF for CFc000010985 (2-Acetyl-1-ethylpyrrole)

PDB for CFc000010985 (2-Acetyl-1-ethylpyrrole)

3D PDB for CFc000010985 (2-Acetyl-1-ethylpyrrole)

SMILES for CFc000010985 (2-Acetyl-1-ethylpyrrole)

INCHI for CFc000010985 (2-Acetyl-1-ethylpyrrole)

Structure for CFc000010985 (2-Acetyl-1-ethylpyrrole)

3D Structure for CFc000010985 (2-Acetyl-1-ethylpyrrole)