ChemFOnt: Showing chemical card for 2-Acetyl-3,5-dimethylfuran (CFc000013336)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:41 UTC

Chemfont ID

CFc000013336

Molecule Identification

Common Name

2-Acetyl-3,5-dimethylfuran

Definition

2-Acetyl-3,5-dimethylfuran 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
1-(3,5-Dimethyl-2-furyl)ethanone	HMDB
3,5-Dimethyl-2-furyl methyl ketone	HMDB

Chemical Formula

C₈H₁₀O₂

Average Molecular Weight

138.1638

Monoisotopic Molecular Weight

138.068079564

IUPAC Name

1-(3,5-dimethylfuran-2-yl)ethan-1-one

Traditional Name

1-(3,5-dimethylfuran-2-yl)ethanone

CAS Registry Number

22940-86-9

SMILES

CC(=O)C1=C(C)C=C(C)O1

InChI Identifier

InChI=1S/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3

InChI Key

SQWQZVDNBPEROH-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
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Balsam

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032159)
Cytoplasm (HMDB: HMDB0032159)

Source

Endogenous

Endogenous (HMDB: HMDB0032159)

Exogenous

Food

Food (HMDB: HMDB0032159)

Exogenous (HMDB: HMDB0032159)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3 g/L	ALOGPS
logP	1.29	ALOGPS
logP	1.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.04 m³·mol⁻¹	ChemAxon
Polarizability	15.2 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

HMDB0032159

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008891

KNApSAcK ID

Not Available

Chemspider ID

503873

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

579675

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Acetyl-3,5-dimethylfuran (CFc000013336)

MOL for CFc000013336 (2-Acetyl-3,5-dimethylfuran)

3D MOL for CFc000013336 (2-Acetyl-3,5-dimethylfuran)

3D SDF for CFc000013336 (2-Acetyl-3,5-dimethylfuran)

3D-SDF for CFc000013336 (2-Acetyl-3,5-dimethylfuran)

PDB for CFc000013336 (2-Acetyl-3,5-dimethylfuran)

3D PDB for CFc000013336 (2-Acetyl-3,5-dimethylfuran)

SMILES for CFc000013336 (2-Acetyl-3,5-dimethylfuran)

INCHI for CFc000013336 (2-Acetyl-3,5-dimethylfuran)

Structure for CFc000013336 (2-Acetyl-3,5-dimethylfuran)

3D Structure for CFc000013336 (2-Acetyl-3,5-dimethylfuran)