ChemFOnt: Showing chemical card for 2-Nonenoic acid gamma-lactone (CFc000013588)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:00 UTC

Chemfont ID

CFc000013588

Molecule Identification

Common Name

2-Nonenoic acid gamma-lactone

Definition

2-Nonenoic acid gamma-lactone is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Nonenoate g-lactone	Generator
2-Nonenoate gamma-lactone	Generator
2-Nonenoate γ-lactone	Generator
2-Nonenoic acid g-lactone	Generator
2-Nonenoic acid γ-lactone	Generator
(5H)-5-Pentyl-2-furanone	HMDB
5-Pentyl-2(5H)-furanone	HMDB
5-Pentylfuran-2(5H)-one	HMDB

Chemical Formula

C₉H₁₄O₂

Average Molecular Weight

154.2063

Monoisotopic Molecular Weight

154.099379692

IUPAC Name

5-pentyl-2,5-dihydrofuran-2-one

Traditional Name

5-pentyl-5H-furan-2-one

CAS Registry Number

21963-26-8

SMILES

CCCCCC1OC(=O)C=C1

InChI Identifier

InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6-8H,2-5H2,1H3

InChI Key

MXZSZHJBUODOJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Lactones (LMFA07040020 )

Functional Ontology

Cellular substructure

Membrane (HMDB: HMDB0032442)
Cell membrane (HMDB: HMDB0032442)

Source

Endogenous

Endogenous (HMDB: HMDB0032442)

Exogenous

Food

Food (HMDB: HMDB0032442)

Exogenous (HMDB: HMDB0032442)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.81	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.02	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	43.99 m³·mol⁻¹	ChemAxon
Polarizability	17.59 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

HMDB0032442

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009943

KNApSAcK ID

Not Available

Chemspider ID

80829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89559

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Nonenoic acid gamma-lactone (CFc000013588)

MOL for CFc000013588 (2-Nonenoic acid gamma-lactone)

3D MOL for CFc000013588 (2-Nonenoic acid gamma-lactone)

3D SDF for CFc000013588 (2-Nonenoic acid gamma-lactone)

3D-SDF for CFc000013588 (2-Nonenoic acid gamma-lactone)

PDB for CFc000013588 (2-Nonenoic acid gamma-lactone)

3D PDB for CFc000013588 (2-Nonenoic acid gamma-lactone)

SMILES for CFc000013588 (2-Nonenoic acid gamma-lactone)

INCHI for CFc000013588 (2-Nonenoic acid gamma-lactone)

Structure for CFc000013588 (2-Nonenoic acid gamma-lactone)

3D Structure for CFc000013588 (2-Nonenoic acid gamma-lactone)