ChemFOnt: Showing chemical card for 2-N-Amylfuran (CFc000334118)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:14:56 UTC

Chemfont ID

CFc000334118

Molecule Identification

Common Name

2-N-Amylfuran

Definition

2-Pentylfuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to a hetero atom. 2-pentylfuran also belongs to the furan family of chemicals. These are characterized by a furan ring (a five-member aromatic ring with one oxygen atom and four carbon atoms). 2-pentylfuran is a colourless to light yellow liquid that is not known to be produced by mammalian metabolism. It is mainly associated with the flavor of reverted soybean oil and is reported to be formed by the auto-oxidation of linoleic acid (PMID: 32019212 ). It has a beany, fruity, green, and earthy aroma and has a green, waxy, carmellic taste that is used in rum, chocolate and tropical flavors. 2-pentylfuran is an approved flavouring ingredient and is also used in perfuming agents for cosmetics. 2-pentylfuran can be found in a number of food items such as corn, cucumber, chicken, celery, grapes, raisins, yellow bell pepper, pepper (c. annuum), peanuts, parsley, lamb, pork and watermelon. It is also present in coffee, tea, tomatoes, potatoes, roasted filberts, and soybean oil, and is a component of the aroma of these foods.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amylfuran	ChEBI
2-N-Pentylfuran	ChEBI
2-Pentyl-furan	ChEBI
2-Pentylfurane	ChEBI
FEMA 3317	ChEBI
Amyl furan (2-pentyl furan)	HMDB
Furane, 2-pentyl	HMDB
Pentylfuran	HMDB

Chemical Formula

C₉H₁₄O

Average Molecular Weight

138.2069

Monoisotopic Molecular Weight

138.10446507

IUPAC Name

2-pentylfuran

Traditional Name

furan, 2-pentyl-

CAS Registry Number

3777-69-3

SMILES

CCCCCC1=CC=CO1

InChI Identifier

InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

InChI Key

YVBAUDVGOFCUSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Cellular substructure

Membrane (HMDB: HMDB0013824)
Cell membrane (HMDB: HMDB0013824)

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0013824)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0013824)
Urine (HMDB: HMDB0013824)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013824)

Source

Endogenous

Endogenous (HMDB: HMDB0013824)

Plant

Exogenous

Food

Food (HMDB: HMDB0013824)

Herb and spice

Herb

Orange mint (FooDB: FOOD00110)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0013824)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.075 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.17	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	42.05 m³·mol⁻¹	ChemAxon
Polarizability	16.98 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

HMDB0013824

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006023

KNApSAcK ID

C00034763

Chemspider ID

18465

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19602

PDB ID

Not Available

ChEBI ID

89197

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-N-Amylfuran (CFc000334118)

MOL for CFc000334118 (2-N-Amylfuran)

3D MOL for CFc000334118 (2-N-Amylfuran)

3D SDF for CFc000334118 (2-N-Amylfuran)

3D-SDF for CFc000334118 (2-N-Amylfuran)

PDB for CFc000334118 (2-N-Amylfuran)

3D PDB for CFc000334118 (2-N-Amylfuran)

SMILES for CFc000334118 (2-N-Amylfuran)

INCHI for CFc000334118 (2-N-Amylfuran)

Structure for CFc000334118 (2-N-Amylfuran)

3D Structure for CFc000334118 (2-N-Amylfuran)