ChemFOnt: Showing chemical card for 5-Butyltetrahydro-2-oxo-3-furancarboxylic acid (CFc000012195)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:11 UTC

Chemfont ID

CFc000012195

Molecule Identification

Common Name

5-Butyltetrahydro-2-oxo-3-furancarboxylic acid

Definition

5-Butyltetrahydro-2-oxo-3-furancarboxylic acid is found in milk and milk products. 5-Butyltetrahydro-2-oxo-3-furancarboxylic acid is a possible latent butter aroma compoun

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Butyltetrahydro-2-oxo-3-furancarboxylate	Generator
2-Carboxy-4-octanolide	HMDB
5-Butyl-2-oxooxolane-3-carboxylate	HMDB

Chemical Formula

C₉H₁₄O₄

Average Molecular Weight

186.2051

Monoisotopic Molecular Weight

186.089208936

IUPAC Name

5-butyl-2-oxooxolane-3-carboxylic acid

Traditional Name

5-butyl-2-oxooxolane-3-carboxylic acid

CAS Registry Number

None

SMILES

CCCCC1CC(C(O)=O)C(=O)O1

InChI Identifier

InChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)9(12)13-6/h6-7H,2-5H2,1H3,(H,10,11)

InChI Key

XCIYLBHMPNYNTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

1,3-dicarbonyl compound
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030992)
Cytoplasm (HMDB: HMDB0030992)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030992)

Source

Endogenous

Endogenous (HMDB: HMDB0030992)

Animal

Animal (HMDB: HMDB0030992)

Exogenous

Food

Food (HMDB: HMDB0030992)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0030992)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.23 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.71	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.74 m³·mol⁻¹	ChemAxon
Polarizability	19.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030992

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002980

KNApSAcK ID

Not Available

Chemspider ID

35013303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751118

PDB ID

Not Available

ChEBI ID

173888

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Butyltetrahydro-2-oxo-3-furancarboxylic acid (CFc000012195)

MOL for CFc000012195 (5-Butyltetrahydro-2-oxo-3-furancarboxylic acid)

3D MOL for CFc000012195 (5-Butyltetrahydro-2-oxo-3-furancarboxylic acid)

3D SDF for CFc000012195 (5-Butyltetrahydro-2-oxo-3-furancarboxylic acid)

3D-SDF for CFc000012195 (5-Butyltetrahydro-2-oxo-3-furancarboxylic acid)

PDB for CFc000012195 (5-Butyltetrahydro-2-oxo-3-furancarboxylic acid)

3D PDB for CFc000012195 (5-Butyltetrahydro-2-oxo-3-furancarboxylic acid)

SMILES for CFc000012195 (5-Butyltetrahydro-2-oxo-3-furancarboxylic acid)

INCHI for CFc000012195 (5-Butyltetrahydro-2-oxo-3-furancarboxylic acid)

Structure for CFc000012195 (5-Butyltetrahydro-2-oxo-3-furancarboxylic acid)

3D Structure for CFc000012195 (5-Butyltetrahydro-2-oxo-3-furancarboxylic acid)