ChemFOnt: Showing chemical card for 4-Acetyl-2,5-dimethyl-3(2H)-furanone (CFc000282701)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:18 UTC

Chemfont ID

CFc000282701

Molecule Identification

Common Name

4-Acetyl-2,5-dimethyl-3(2H)-furanone

Definition

It is used as a food additive .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₀O₃

Average Molecular Weight

154.165

Monoisotopic Molecular Weight

154.062994182

IUPAC Name

4-acetyl-2,5-dimethyl-2,3-dihydrofuran-3-one

Traditional Name

4-acetyl-2,5-dimethyl-2H-furan-3-one

CAS Registry Number

36871-78-0

SMILES

CC1OC(C)=C(C(C)=O)C1=O

InChI Identifier

InChI=1S/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3

InChI Key

PAQLUNHARDKSPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Furanones

Alternative Parents

Substituents

3-furanone
Vinylogous ester
Cyclic ketone
Ketone
Oxacycle
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

Organoleptic effect

Odor

Caramellic

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0303185)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	64.5 g/L	ALOGPS
logP	0.82	ALOGPS
logP	0.64	ChemAxon
logS	-0.38	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.95 m³·mol⁻¹	ChemAxon
Polarizability	15.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303185

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008892

KNApSAcK ID

Not Available

Chemspider ID

23350954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53426546

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Acetyl-2,5-dimethyl-3(2H)-furanone (CFc000282701)

MOL for CFc000282701 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)

3D MOL for CFc000282701 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)

3D SDF for CFc000282701 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)

3D-SDF for CFc000282701 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)

PDB for CFc000282701 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)

3D PDB for CFc000282701 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)

SMILES for CFc000282701 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)

INCHI for CFc000282701 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)

Structure for CFc000282701 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)

3D Structure for CFc000282701 (4-Acetyl-2,5-dimethyl-3(2H)-furanone)