ChemFOnt: Showing chemical card for 1-(3,4-Dimethoxyphenyl)ethanone (CFc000281274)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:30 UTC

Chemfont ID

CFc000281274

Molecule Identification

Common Name

1-(3,4-Dimethoxyphenyl)ethanone

Definition

1-(3,4-dimethoxyphenyl)ethanone, also known as 3',4'-dimethoxyacetophenone, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-(3,4-dimethoxyphenyl)ethanone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 1-(3,4-dimethoxyphenyl)ethanone is a sweet, floral, and woody tasting compound found in oat and tea, which makes 1-(3,4-dimethoxyphenyl)ethanone a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3',4'-Dimethoxyacetophenone	ChEBI
3,4-Dimethoxyphenyl methyl ketone	ChEBI
3,4-Dimethoxyphenylacetal	ChEBI

Chemical Formula

C₁₀H₁₂O₃

Average Molecular Weight

180.2005

Monoisotopic Molecular Weight

180.07864425

IUPAC Name

1-(3,4-dimethoxyphenyl)ethan-1-one

Traditional Name

1-(3,4-dimethoxyphenyl)ethanone

CAS Registry Number

1131-62-0

SMILES

COC1=C(OC)C=C(C=C1)C(C)=O

InChI Identifier

InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3

InChI Key

IQZLUWLMQNGTIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
O-dimethoxybenzene
Dimethoxybenzene
Acetophenone
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Anisole
Phenol ether
Benzoyl
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dimethoxybenzene (CHEBI:86576 )
acetophenones (CHEBI:86576 )

Functional Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Exogenous (HMDB: HMDB0301758)

Food

Cereal and cereal product

Cereal

Oat (FooDB: FOOD00022)

Tea

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.53 g/L	ALOGPS
logP	1.68	ALOGPS
logP	1.22	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	16.15	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.39 m³·mol⁻¹	ChemAxon
Polarizability	18.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0301758

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000477

KNApSAcK ID

Not Available

Chemspider ID

21168556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14328

PDB ID

Not Available

ChEBI ID

86576

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(3,4-Dimethoxyphenyl)ethanone (CFc000281274)

MOL for CFc000281274 (1-(3,4-Dimethoxyphenyl)ethanone)

3D MOL for CFc000281274 (1-(3,4-Dimethoxyphenyl)ethanone)

3D SDF for CFc000281274 (1-(3,4-Dimethoxyphenyl)ethanone)

3D-SDF for CFc000281274 (1-(3,4-Dimethoxyphenyl)ethanone)

PDB for CFc000281274 (1-(3,4-Dimethoxyphenyl)ethanone)

3D PDB for CFc000281274 (1-(3,4-Dimethoxyphenyl)ethanone)

SMILES for CFc000281274 (1-(3,4-Dimethoxyphenyl)ethanone)

INCHI for CFc000281274 (1-(3,4-Dimethoxyphenyl)ethanone)

Structure for CFc000281274 (1-(3,4-Dimethoxyphenyl)ethanone)

3D Structure for CFc000281274 (1-(3,4-Dimethoxyphenyl)ethanone)